Daily Papers

We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)] with the latest generation semi-classical London dispersion correction. The resulting density functional approximation r2SCAN-D4 has the speed of generalized gradient approximations while approaching the accuracy of hybrid functionals for general chemical applications. We demonstrate its numerical robustness in real-life settings and benchmark molecular geometries, general main group and organo-metallic thermochemistry, as well as non-covalent interactions in supramolecular complexes and molecular crystals. Main group and transition metal bond lengths have errors of just 0.8%, which is competitive with hybrid functionals for main group molecules and outperforms them for transition metal complexes. The weighted mean absolute deviation (WTMAD2) on the large GMTKN55 database of chemical properties is exceptionally small at 7.5 kcal/mol. This also holds for metal organic reactions with an MAD of 3.3 kcal/mol. The versatile applicability to organic and metal-organic systems transfers to condensed systems, where lattice energies of molecular crystals are within chemical accuracy (errors <1 kcal/mol).

The absorption and fluorescence properties in a class of oligothiophene push-pull biomarkers are investigated with a long-range-corrected (LC) density functional method. Using linear response time-dependent density functional theory (TDDFT), we calculate excitation energies, fluorescence energies, oscillator strengths, and excited-state dipole moments. To benchmark and assess the quality of the LC-TDDFT formalism, an extensive comparison is made between LC-BLYP excitation energies and approximate coupled cluster singles and doubles (CC2) calculations. When using a properly-optimized value of the range parameter, "mu", we find that the LC technique provides an accurate description of charge-transfer excitations as a function of biomarker size and chemical functionalization. In contrast, we find that re-optimizing the fraction of Hartree Fock exchange in conventional hybrid functionals still yields an inconsistent description of excitation energies and oscillator strengths for the two lowest excited states in our series of biomarkers. The results of the present study emphasize the importance of a distance-dependent contribution of exchange in TDDFT for investigating excited-state properties.

Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable properties remains fundamentally limited by the need to approximate the unknown exchange-correlation (XC) functional. The traditional paradigm for improving accuracy has relied on increasingly elaborate hand-crafted functional forms. This approach has led to a longstanding trade-off between computational efficiency and accuracy, which remains insufficient for reliable predictive modelling of laboratory experiments. Here we introduce Skala, a deep learning-based XC functional that surpasses state-of-the-art hybrid functionals in accuracy across the main-group chemistry benchmark set GMTKN55 with an error of 2.8 kcal/mol, while retaining the lower computational cost characteristic of semi-local DFT. This demonstrated departure from the historical trade-off between accuracy and efficiency is enabled by learning non-local representations of electronic structure directly from data, bypassing the need for increasingly costly hand-engineered features. Leveraging an unprecedented volume of high-accuracy reference data from wavefunction-based methods, we establish that modern deep learning enables systematically improvable neural exchange-correlation models as training datasets expand, positioning first-principles simulations to become progressively more predictive.

The large and chemically diverse GMTKN55 benchmark was used as a training set for parametrizing composite wave function thermochemistry protocols akin to G4(MP2)XK theory (Chan et al, JCTC 2019, 15, 4478-4484). Even after reparametrization, the GMTKN55 WTMAD2 (weighted mean absolute deviation, type 2) for G4(MP2)-XK is actually inferior to that of the best rung-4 DFT functional, wB97M-V. By increasing the basis set for the MP2 part to def2-QZVPPD, we were able to substantially improve performance at modest cost (if an RI-MP2 approximation is made), with WTMAD2 for this G4(MP2)-XK-D method now comparable to the better rung-5 functionals (albeit at greater cost). A three-tier approach with a scaled MP3/def2-TZVPP intermediate step, however, leads to a G4(MP3)-D method that is markedly superior to even the best double hybrids wB97M(2) and revDSD-PBEP86-D4. Evaluating the CCSD(T) component with a triple-zeta, rather than split-valence, basis set yields only a modest further improvement that is incommensurate with the drastic increase in computational cost. G4(MP3)-D and G4(MP2)- XK-D have about 40% better WTMAD2, at similar or lower computational cost, than their counterparts G4 and G4(MP2), respectively: detailed comparison reveals that the difference lies in larger molecules due to basis set incompleteness error. An E2/ {T,Q} extrapolation and a CCSD(T)/def2-TZVP step provided the G4-T method of high accuracy and with just three fitted parameters. Using KS orbitals in MP2 leads to the G4(MP3|KS)-D method, which entirely eliminates the CCSD(T) step and has no steps costlier than scaled MP3; this shows a path forward to further improvements in double-hybrid density functional methods. G4-T-DLPNO, a variant in which post-MP2 corrections are evaluated at the DLPNO- CCSD(T) level, achieves nearly the accuracy of G4-T but is applicable to much larger systems.

For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA exchange-correlation (XC) functionals (PBE, BLYP, TPSS, SCAN) as a function of the percentage of HF exchange in the hybrid. The D4 empirical dispersion correction has been added throughout. For subsets dominated by dynamical correlation -- particularly noncovalent interaction subsets -- HF-DFT is highly beneficial, particularly at low HF exchange percentages. For subsets with significant static correlation (i.e., where a Hartree-Fock determinant is not a good zero-order wavefunction), HF-DFT may do more harm than good. While the self-consistent series show optima at or near 37.5% (i.e., 3/8) for all four XC functionals -- consistent with Grimme's proposal of the PBE38 functional -- HF-BnLYP-D4, HF-PBEn-D4, and HF-TPSSn-D4 all exhibit minima nearer 25% (i.e., 1/4). Intriguingly, for HF-SCANn-D4, the minimum is near 10%, but the weighted mean absolute error (WTMAD2) for GMTKN55 is only barely lower than that of HF-SCAN-D4 (i.e., where the post-HF step is a pure meta-GGA). The latter becomes an attractive option, only slightly more costly than pure Hartree-Fock, and devoid of adjustable parameters other than the three in the dispersion correction. Moreover, its WTMAD2 is only surpassed by the highly empirical M06-2X and by the combinatorically optimized empirical range-separated hybrids wB97X-V and wB97M-V.

Recent progress in large language models demonstrates that hybrid architectures--combining self-attention mechanisms with structured state space models like Mamba--can achieve a compelling balance between modeling quality and computational efficiency, particularly for long-context tasks. While these hybrid models show promising performance, systematic comparisons of hybridization strategies and analyses on the key factors behind their effectiveness have not been clearly shared to the community. In this work, we present a holistic evaluation of hybrid architectures based on inter-layer (sequential) or intra-layer (parallel) fusion. We evaluate these designs from a variety of perspectives: language modeling performance, long-context capabilities, scaling analysis, and training and inference efficiency. By investigating the core characteristics of their computational primitive, we identify the most critical elements for each hybridization strategy and further propose optimal design recipes for both hybrid models. Our comprehensive analysis provides practical guidance and valuable insights for developing hybrid language models, facilitating the optimization of architectural configurations.

Diffusion models have demonstrated a remarkable ability in Text-to-Image (T2I) generation applications. Despite the advanced generation output, they suffer from heavy computation overhead, especially for large models that contain tens of billions of parameters. Prior work has illustrated that replacing part of the denoising steps with a smaller model still maintains the generation quality. However, these methods only focus on saving computation for some timesteps, ignoring the difference in compute demand within one timestep. In this work, we propose HybridStitch, a new T2I generation paradigm that treats generation like editing. Specifically, we introduce a hybrid stage that jointly incorporates both the large model and the small model. HybridStitch separates the entire image into two regions: one that is relatively easy to render, enabling an early transition to the smaller model, and another that is more complex and therefore requires refinement by the large model. HybridStitch employs the small model to construct a coarse sketch while exploiting the large model to edit and refine the complex regions. According to our evaluation, HybridStitch achieves 1.83times speedup on Stable Diffusion 3, which is faster than all existing mixture of model methods.

Transformers have become the de facto architecture for a wide range of machine learning tasks, particularly in large language models (LLMs). Despite their remarkable performance, challenges remain in training deep transformer networks, especially regarding the location of layer normalization. While Pre-Norm structures facilitate easier training due to their more prominent identity path, they often yield suboptimal performance compared to Post-Norm. In this paper, we propose HybridNorm, a straightforward yet effective hybrid normalization strategy that integrates the advantages of both Pre-Norm and Post-Norm approaches. Specifically, HybridNorm employs QKV normalization within the attention mechanism and Post-Norm in the feed-forward network (FFN) of each transformer block. This design not only stabilizes training but also enhances performance, particularly in the context of LLMs. Comprehensive experiments in both dense and sparse architectures show that HybridNorm consistently outperforms both Pre-Norm and Post-Norm approaches, achieving state-of-the-art results across various benchmarks. These findings highlight the potential of HybridNorm as a more stable and effective technique for improving the training and performance of deep transformer models. %Code will be made publicly available. Code is available at https://github.com/BryceZhuo/HybridNorm.

We extend JAX with the capability to automatically differentiate higher-order functions (functionals and operators). By representing functions as a generalization of arrays, we seamlessly use JAX's existing primitive system to implement higher-order functions. We present a set of primitive operators that serve as foundational building blocks for constructing several key types of functionals. For every introduced primitive operator, we derive and implement both linearization and transposition rules, aligning with JAX's internal protocols for forward and reverse mode automatic differentiation. This enhancement allows for functional differentiation in the same syntax traditionally use for functions. The resulting functional gradients are themselves functions ready to be invoked in python. We showcase this tool's efficacy and simplicity through applications where functional derivatives are indispensable. The source code of this work is released at https://github.com/sail-sg/autofd .

The integration of quantum machine learning with classical deep learning offers promising avenues for medical image analysis by mapping data into high-dimensional Hilbert spaces. However, effectively unifying these distinct paradigms remains challenging due to common optimization asymmetries. In this paper, a novel hybrid quantum-classical architecture for breast cancer diagnosis based on a dual-branch feature-extraction pipeline is proposed. Our framework extracts and unifies complementary representations from classical models and quantum circuits, exploring both trainable and deterministic (non-trainable) quantum paradigms. To integrate these embeddings, three progressive feature fusion strategies are introduced: Static Hybrid Fusion (SHF) for offline extraction, Dynamic Hybrid Fusion (DHF) for end-to-end co-adaptation, and a novel Temperature-Scaled Hybrid Fusion (TSHF). The TSHF strategy incorporates a learnable scalar, inspired by multimodal learning, that dynamically balances hybrid gradient dynamics and resolves optimization bottlenecks. Empirical validation on the BreastMNIST dataset confirms our hypothesis that unifying diverse feature representations creates a richer data context. The TSHF strategy, specifically when pairing a ResNet backbone with a trainable quantum circuit, achieved a peak accuracy of 87.82%, F1-score of 91.77%, and an AUC-ROC of 89.08%, outperforming purely classical baselines. These results demonstrate that the proposed hybrid framework improves classification accuracy and threshold reliability, providing a stable, high-performance architecture for the clinical deployment of quantum-enhanced diagnostic tools.

Hybrid models that combine the language modeling capabilities of Attention layers with the efficiency of Recurrent layers (e.g., State Space Models) have gained traction in practically supporting long contexts in Large Language Model serving. Yet, the unique properties of these models complicate the usage of complementary efficiency optimizations such as prefix caching that skip redundant computations across requests. Most notably, their use of in-place state updates for recurrent layers precludes rolling back cache entries for partial sequence overlaps, and instead mandates only exact-match cache hits; the effect is a deluge of (large) cache entries per sequence, most of which yield minimal reuse opportunities. We present Marconi, the first system that supports efficient prefix caching with Hybrid LLMs. Key to Marconi are its novel admission and eviction policies that more judiciously assess potential cache entries based not only on recency, but also on (1) forecasts of their reuse likelihood across a taxonomy of different hit scenarios, and (2) the compute savings that hits deliver relative to memory footprints. Across diverse workloads and Hybrid models, Marconi achieves up to 34.4times higher token hit rates (71.1% or 617 ms lower TTFT) compared to state-of-the-art prefix caching systems.

Hybrid search has emerged as an effective strategy to offset the limitations of different matching paradigms, especially in out-of-domain contexts where notable improvements in retrieval quality have been observed. However, existing research predominantly focuses on a limited set of retrieval methods, evaluated in pairs on domain-general datasets exclusively in English. In this work, we study the efficacy of hybrid search across a variety of prominent retrieval models within the unexplored field of law in the French language, assessing both zero-shot and in-domain scenarios. Our findings reveal that in a zero-shot context, fusing different domain-general models consistently enhances performance compared to using a standalone model, regardless of the fusion method. Surprisingly, when models are trained in-domain, we find that fusion generally diminishes performance relative to using the best single system, unless fusing scores with carefully tuned weights. These novel insights, among others, expand the applicability of prior findings across a new field and language, and contribute to a deeper understanding of hybrid search in non-English specialized domains.

We introduce Functional Diffusion Processes (FDPs), which generalize score-based diffusion models to infinite-dimensional function spaces. FDPs require a new mathematical framework to describe the forward and backward dynamics, and several extensions to derive practical training objectives. These include infinite-dimensional versions of Girsanov theorem, in order to be able to compute an ELBO, and of the sampling theorem, in order to guarantee that functional evaluations in a countable set of points are equivalent to infinite-dimensional functions. We use FDPs to build a new breed of generative models in function spaces, which do not require specialized network architectures, and that can work with any kind of continuous data. Our results on real data show that FDPs achieve high-quality image generation, using a simple MLP architecture with orders of magnitude fewer parameters than existing diffusion models.

Orthogonal gradient updates have emerged as a promising direction in optimization for machine learning. However, traditional approaches such as SVD/QR decomposition incur prohibitive computational costs of O(n^3) and underperform compared to well-tuned SGD with momentum, since momentum is applied only after strict orthogonalization. Recent advances, such as Muon, improve efficiency by applying momentum before orthogonalization and producing semi-orthogonal matrices via Newton-Schulz iterations, reducing complexity to O(n^2). Nevertheless, quadratic costs remain a bottleneck. In this work, we study the semi-orthogonal properties of momentum-based updates and develop a method to bound momentum updates under a spectral-norm trust region, preserving directional information without requiring explicit semi-orthogonalization. We propose AuON (Alternative Unit-norm momentum updates by Normalized nonlinear scaling), a linear-time optimizer that achieves strong performance without constructing semi-orthogonal matrices, while preserving structural alignment and reconditioning ill-posed updates. Our approach combines hyperbolic-cosine RMS scaling transformations with normalization, demonstrating both effectiveness and computational efficiency compared to Newton-Schulz methods. We further introduce a hybrid variant (Hybrid-AuON) that applies a single Newton-Schulz iteration. Experiments across vision and language benchmarks show that AuON and its hybrid variant achieve performance comparable to strong baselines such as AdamW and Muon. Code is available at: https://github.com/ryyzn9/AuON

We introduced a novel method to solve Bayesian inverse problems governed by PDE equations with a hybrid two-level MCMC where we took advantage of the AI surrogate model speed and the accuracy of numerical models. We show theoretically the potential to solve Bayesian inverse problems accurately with only a small number of numerical samples when the AI surrogate model error is small. Several numerical experiment results are included which demonstrates the advantage of the hybrid method.

We propose a new class of generative diffusion models, called functional diffusion. In contrast to previous work, functional diffusion works on samples that are represented by functions with a continuous domain. Functional diffusion can be seen as an extension of classical diffusion models to an infinite-dimensional domain. Functional diffusion is very versatile as images, videos, audio, 3D shapes, deformations, \etc, can be handled by the same framework with minimal changes. In addition, functional diffusion is especially suited for irregular data or data defined in non-standard domains. In our work, we derive the necessary foundations for functional diffusion and propose a first implementation based on the transformer architecture. We show generative results on complicated signed distance functions and deformation functions defined on 3D surfaces.

Neural fields have become widely used in various fields, from shape representation to neural rendering, and for solving partial differential equations (PDEs). With the advent of hybrid neural field representations like Instant NGP that leverage small MLPs and explicit representations, these models train quickly and can fit large scenes. Yet in many applications like rendering and simulation, hybrid neural fields can cause noticeable and unreasonable artifacts. This is because they do not yield accurate spatial derivatives needed for these downstream applications. In this work, we propose two ways to circumvent these challenges. Our first approach is a post hoc operator that uses local polynomial fitting to obtain more accurate derivatives from pre-trained hybrid neural fields. Additionally, we also propose a self-supervised fine-tuning approach that refines the hybrid neural field to yield accurate derivatives directly while preserving the initial signal. We show applications of our method to rendering, collision simulation, and solving PDEs. We observe that using our approach yields more accurate derivatives, reducing artifacts and leading to more accurate simulations in downstream applications.

Hybrid methods have been shown to outperform pure statistical and pure deep learning methods at forecasting tasks and quantifying the associated uncertainty with those forecasts (prediction intervals). One example is Exponential Smoothing Recurrent Neural Network (ES-RNN), a hybrid between a statistical forecasting model and a recurrent neural network variant. ES-RNN achieves a 9.4\% improvement in absolute error in the Makridakis-4 Forecasting Competition. This improvement and similar outperformance from other hybrid models have primarily been demonstrated only on univariate datasets. Difficulties with applying hybrid forecast methods to multivariate data include (i) the high computational cost involved in hyperparameter tuning for models that are not parsimonious, (ii) challenges associated with auto-correlation inherent in the data, as well as (iii) complex dependency (cross-correlation) between the covariates that may be hard to capture. This paper presents Multivariate Exponential Smoothing Long Short Term Memory (MES-LSTM), a generalized multivariate extension to ES-RNN, that overcomes these challenges. MES-LSTM utilizes a vectorized implementation. We test MES-LSTM on several aggregated coronavirus disease of 2019 (COVID-19) morbidity datasets and find our hybrid approach shows consistent, significant improvement over pure statistical and deep learning methods at forecast accuracy and prediction interval construction.

Hybrid model architectures that combine computational primitives (e.g., Attention, MLP) in different ratios have shown promising performance beyond Transformers. Some studies have shown that different interleavings of primitives can affect model quality as well. However, prior works explore the hybrid model architecture design space manually. Due to the large design space and training costs, discovering hybrid models that combine key computational primitives for pre-training is challenging. In this work, we take a principled approach in designing a modular hybrid model architecture search framework -- Composer. Composer explores model architectures at a small scale and extrapolates the top-performing model architectures to a larger scale using our proposed scaling strategies. Using Composer, we discover new hybrid LLM architectures that outperform Llama 3.2. Compared to Llama 3.2 and previous state-of-the-art baselines, the new model architectures consistently reduce validation loss at parameter scales of 350M-3B and improve evaluation accuracy on the downstream tasks by up to 2.8-8.3% (1.1-3.1% on average) while improving both training and inference efficiency.

Silicon nitride has emerged as a promising photonic platform for integrated single-photon sources, yet the microscopic origin of the recently observed bright quantum emissions remains unclear. Using hybrid density functional theory, we show that the negatively charged N_SiV_N center (NV^{-}) in the C_{1h} configuration exhibits a linearly polarized zero-phonon line (ZPL) at 2.46 eV, with a radiative lifetime of 9.01 ns and a high Debye-Waller (DW) factor of 33%. We further find that the C_{1h} configuration is prone to a pseudo-Jahn-Teller distortion, yielding two symmetrically equivalent defect structures that emit bright, linearly polarized ZPL at 1.80 eV with a lifetime of 10.17 ns and an increased DW factor of 41%. These nitrogen-vacancy-related defects explain the origins of visible quantum emissions, paving the way for deterministic and monolithically integrated silicon-nitride quantum photonics.

Transformers excel at sequence modeling but face quadratic complexity, while linear attention offers improved efficiency but often compromises recall accuracy over long contexts. In this work, we introduce Native Hybrid Attention (NHA), a novel hybrid architecture of linear and full attention that integrates both intra \& inter-layer hybridization into a unified layer design. NHA maintains long-term context in key-value slots updated by a linear RNN, and augments them with short-term tokens from a sliding window. A single softmax attention operation is then applied over all keys and values, enabling per-token and per-head context-dependent weighting without requiring additional fusion parameters. The inter-layer behavior is controlled through a single hyperparameter, the sliding window size, which allows smooth adjustment between purely linear and full attention while keeping all layers structurally uniform. Experimental results show that NHA surpasses Transformers and other hybrid baselines on recall-intensive and commonsense reasoning tasks. Furthermore, pretrained LLMs can be structurally hybridized with NHA, achieving competitive accuracy while delivering significant efficiency gains. Code is available at https://github.com/JusenD/NHA.

We introduce a new functional space U designed to contain all classical arithmetic functions (Mobius, von Mangoldt, Euler phi, divisor functions, Dirichlet characters, etc.). The norm of U combines a Hilbert-type component, based on square summability of Dirichlet coefficients for every s > 1, with a Banach component controlling logarithmic averages of partial sums. We prove that U is a complete Banach space which embeds continuously all standard Hilbert spaces of Dirichlet series and allows natural actions of Dirichlet convolution and shift operators. This framework provides a unified analytic setting for classical and modern problems in multiplicative number theory.

We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schrödinger equation is mapped onto a non-linear statistical regression problem of reduced complexity. Regression models are trained on and compared to atomization energies computed with hybrid density-functional theory. Cross-validation over more than seven thousand small organic molecules yields a mean absolute error of ~10 kcal/mol. Applicability is demonstrated for the prediction of molecular atomization potential energy curves.

We propose a new class of random feature methods for linearizing softmax and Gaussian kernels called hybrid random features (HRFs) that automatically adapt the quality of kernel estimation to provide most accurate approximation in the defined regions of interest. Special instantiations of HRFs lead to well-known methods such as trigonometric (Rahimi and Recht, 2007) or (recently introduced in the context of linear-attention Transformers) positive random features (Choromanski et al., 2021). By generalizing Bochner's Theorem for softmax/Gaussian kernels and leveraging random features for compositional kernels, the HRF-mechanism provides strong theoretical guarantees - unbiased approximation and strictly smaller worst-case relative errors than its counterparts. We conduct exhaustive empirical evaluation of HRF ranging from pointwise kernel estimation experiments, through tests on data admitting clustering structure to benchmarking implicit-attention Transformers (also for downstream Robotics applications), demonstrating its quality in a wide spectrum of machine learning problems.

Functional data play a pivotal role across science and engineering, yet their infinite-dimensional nature makes representation learning challenging. Conventional statistical models depend on pre-chosen basis expansions or kernels, limiting the flexibility of data-driven discovery, while many deep-learning pipelines treat functions as fixed-grid vectors, ignoring inherent continuity. In this paper, we introduce Functional Attention with a Mixture-of-Experts (FAME), an end-to-end, fully data-driven framework for function-on-function regression. FAME forms continuous attention by coupling a bidirectional neural controlled differential equation with MoE-driven vector fields to capture intra-functional continuity, and further fuses change to inter-functional dependencies via multi-head cross attention. Extensive experiments on synthetic and real-world functional-regression benchmarks show that FAME achieves state-of-the-art accuracy, strong robustness to arbitrarily sampled discrete observations of functions.

We propose modifications to the functional form of the SCAN density functional to eliminate numerical instabilities. This is necessary to allow reliable, automatic generation of pseudopotentials (including PAW potentials). The regularized SCAN is designed to match the original form very closely, and we show that its performance remains comparable.

In this paper, we develop a hybrid approach to forecasting the volatility and risk of financial instruments by combining common econometric GARCH time series models with deep learning neural networks. For the latter, we employ Gated Recurrent Unit (GRU) networks, whereas four different specifications are used as the GARCH component: standard GARCH, EGARCH, GJR-GARCH and APARCH. Models are tested using daily logarithmic returns on the S&P 500 index as well as gold price Bitcoin prices, with the three assets representing quite distinct volatility dynamics. As the main volatility estimator, also underlying the target function of our hybrid models, we use the price-range-based Garman-Klass estimator, modified to incorporate the opening and closing prices. Volatility forecasts resulting from the hybrid models are employed to evaluate the assets' risk using the Value-at-Risk (VaR) and Expected Shortfall (ES) at two different tolerance levels of 5% and 1%. Gains from combining the GARCH and GRU approaches are discussed in the contexts of both the volatility and risk forecasts. In general, it can be concluded that the hybrid solutions produce more accurate point volatility forecasts, although it does not necessarily translate into superior VaR and ES forecasts.

Deep functional maps have recently emerged as a powerful tool for solving non-rigid shape correspondence tasks. Methods that use this approach combine the power and flexibility of the functional map framework, with data-driven learning for improved accuracy and generality. However, most existing methods in this area restrict the learning aspect only to the feature functions and still rely on axiomatic modeling for formulating the training loss or for functional map regularization inside the networks. This limits both the accuracy and the applicability of the resulting approaches only to scenarios where assumptions of the axiomatic models hold. In this work, we show, for the first time, that both in-network regularization and functional map training can be replaced with data-driven methods. For this, we first train a generative model of functional maps in the spectral domain using score-based generative modeling, built from a large collection of high-quality maps. We then exploit the resulting model to promote the structural properties of ground truth functional maps on new shape collections. Remarkably, we demonstrate that the learned models are category-agnostic, and can fully replace commonly used strategies such as enforcing Laplacian commutativity or orthogonality of functional maps. Our key technical contribution is a novel distillation strategy from diffusion models in the spectral domain. Experiments demonstrate that our learned regularization leads to better results than axiomatic approaches for zero-shot non-rigid shape matching. Our code is available at: https://github.com/daidedou/diffumatch/

Given a factorization of an image into a sum of linear components, we present a zero-shot method to control each individual component through diffusion model sampling. For example, we can decompose an image into low and high spatial frequencies and condition these components on different text prompts. This produces hybrid images, which change appearance depending on viewing distance. By decomposing an image into three frequency subbands, we can generate hybrid images with three prompts. We also use a decomposition into grayscale and color components to produce images whose appearance changes when they are viewed in grayscale, a phenomena that naturally occurs under dim lighting. And we explore a decomposition by a motion blur kernel, which produces images that change appearance under motion blurring. Our method works by denoising with a composite noise estimate, built from the components of noise estimates conditioned on different prompts. We also show that for certain decompositions, our method recovers prior approaches to compositional generation and spatial control. Finally, we show that we can extend our approach to generate hybrid images from real images. We do this by holding one component fixed and generating the remaining components, effectively solving an inverse problem.

The recently proposed rSCAN functional [J. Chem. Phys. 150, 161101 (2019)] is a regularized form of the SCAN functional [Phys. Rev. Lett. 115, 036402 (2015)] that improves SCAN's numerical performance at the expense of breaking constraints known from the exact exchange-correlation functional. We construct a new meta-generalized gradient approximation by restoring exact constraint adherence to rSCAN. The resulting functional maintains rSCAN's numerical performance while restoring the transferable accuracy of SCAN.

This study presents a systematic comparison between hybrid quantum-classical neural networks and purely classical models across three benchmark datasets (MNIST, CIFAR100, and STL10) to evaluate their performance, efficiency, and robustness. The hybrid models integrate parameterized quantum circuits with classical deep learning architectures, while the classical counterparts use conventional convolutional neural networks (CNNs). Experiments were conducted over 50 training epochs for each dataset, with evaluations on validation accuracy, test accuracy, training time, computational resource usage, and adversarial robustness (tested with epsilon=0.1 perturbations).Key findings demonstrate that hybrid models consistently outperform classical models in final accuracy, achieving {99.38\% (MNIST), 41.69\% (CIFAR100), and 74.05\% (STL10) validation accuracy, compared to classical benchmarks of 98.21\%, 32.25\%, and 63.76\%, respectively. Notably, the hybrid advantage scales with dataset complexity, showing the most significant gains on CIFAR100 (+9.44\%) and STL10 (+10.29\%). Hybrid models also train 5--12times faster (e.g., 21.23s vs. 108.44s per epoch on MNIST) and use 6--32\% fewer parameters} while maintaining superior generalization to unseen test data.Adversarial robustness tests reveal that hybrid models are significantly more resilient on simpler datasets (e.g., 45.27\% robust accuracy on MNIST vs. 10.80\% for classical) but show comparable fragility on complex datasets like CIFAR100 (sim1\% robustness for both). Resource efficiency analyses indicate that hybrid models consume less memory (4--5GB vs. 5--6GB for classical) and lower CPU utilization (9.5\% vs. 23.2\% on average).These results suggest that hybrid quantum-classical architectures offer compelling advantages in accuracy, training efficiency, and parameter scalability, particularly for complex vision tasks.

We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a basis-function-independent self-consistent field scheme. Versatile interfaces, making use of open standards like python, mediate the integration of molsturm with existing third-party packages. In this way both rapid extension of the present set of methods for electronic structure calculations as well as adding new basis function types can be readily achieved. This makes molsturm well-suitable for testing novel approaches for discretising the electronic wave function and allows comparing them to existing methods using the same software stack. This is illustrated by two examples, an implementation of coupled-cluster doubles as well as a gradient-free geometry optimisation, where in both cases, an arbitrary basis functions could be used. molsturm is open-source and can be obtained from https://molsturm.org.

Model merging is an efficient post-training strategy for integrating knowledge from multiple finetuned checkpoints of a shared foundation model. Existing methods operate in the parameter space, combining task vectors to mitigate conflicts, but remain constrained by parameter inconsistencies. We propose Functional Dual Anchors (FDAs), a framework that instead models the input-representation space. FDAs are synthetic inputs whose induced gradients align with task vectors, capturing task-specific functional shifts relative to the pretrained model. This perspective bridges joint multi-task training and post-hoc merging, offering both robustness and flexibility. We further introduce a principled initialization scheme and show that FDAs are complementary to parameter-space model merging. Comprehensive experiments demonstrate the effectiveness of FDAs in model merging.

Formal methods is pivotal for verifying the reliability of critical systems through rigorous mathematical proofs. However, its adoption is hindered by labor-intensive manual proofs and the expertise required to use theorem provers. Recent advancements in large language models (LLMs) offer new opportunities for automated theorem proving. Two promising approaches are generating tactics step by step and generating a whole proof directly with an LLM. However, existing work makes no attempt to combine the two approaches. In this work, we introduce HybridProver, a dual-model proof synthesis framework that combines tactic-based generation and whole-proof synthesis to harness the benefits of both approaches. HybridProver generates whole proof candidates for evaluation directly, then extracts proof sketches from those candidates. It then uses a tactic-based generation model that integrates automated tools to complete the sketches via stepwise refinement. We implement HybridProver for the Isabelle theorem prover and fine-tune LLMs on our optimized Isabelle datasets. Evaluation on the miniF2F dataset illustrates HybridProver's effectiveness. We achieve a 59.4% success rate on miniF2F, where the previous SOTA is 56.1%. Our ablation studies show that this SOTA result is attributable to combining whole-proof and tactic-based generation. Additionally, we show how the dataset quality, training parameters, and sampling diversity affect the final result during automated theorem proving with LLMs. All of our code, datasets, and LLMs are open source.

This paper tackles optimization problems whose objective and constraints involve a trained Neural Network (NN), where the goal is to maximize f(Phi(x)) subject to c(Phi(x)) leq 0, with f smooth, c general and non-stringent, and Phi an already trained and possibly nonwhite-box NN. We address two challenges regarding this problem: identifying ascent directions for local search, and ensuring reliable convergence towards relevant local solutions. To this end, we re-purpose the notion of directional NN attacks as efficient optimization subroutines, since directional NN attacks use the neural structure of Phi to compute perturbations of x that steer Phi(x) in prescribed directions. Precisely, we develop an attack operator that computes attacks of Phi at any x along the direction nabla f(Phi(x)). Then, we propose a hybrid algorithm combining the attack operator with derivative-free optimization (DFO) techniques, designed for numerical reliability by remaining oblivious to the structure of the problem. We consider the cDSM algorithm, which offers asymptotic guarantees to converge to a local solution under mild assumptions on the problem. The resulting method alternates between attack-based steps for heuristic yet fast local intensification and cDSM steps for certified convergence and numerical reliability. Experiments on three problems show that this hybrid approach consistently outperforms standard DFO baselines.

Recent work has demonstrated the potential of non-transformer language models, especially linear recurrent neural networks (RNNs) and hybrid models that mix recurrence and attention. Yet there is no consensus on whether the potential benefits of these new architectures justify the risk and effort of scaling them up. To address this, we provide evidence for the advantages of hybrid models over pure transformers on several fronts. First, theoretically, we show that hybrid models do not merely inherit the expressivity of transformers and linear RNNs, but can express tasks beyond both, such as code execution. Putting this theory to practice, we train Olmo Hybrid, a 7B-parameter model largely comparable to Olmo 3 7B but with the sliding window layers replaced by Gated DeltaNet layers. We show that Olmo Hybrid outperforms Olmo 3 across standard pretraining and mid-training evaluations, demonstrating the benefit of hybrid models in a controlled, large-scale setting. We find that the hybrid model scales significantly more efficiently than the transformer, explaining its higher performance. However, its unclear why greater expressivity on specific formal problems should result in better scaling or superior performance on downstream tasks unrelated to those problems. To explain this apparent gap, we return to theory and argue why increased expressivity should translate to better scaling efficiency, completing the loop. Overall, our results suggest that hybrid models mixing attention and recurrent layers are a powerful extension to the language modeling paradigm: not merely to reduce memory during inference, but as a fundamental way to obtain more expressive models that scale better during pretraining.

Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when dealing with strongly correlated systems. To address these shortcomings, recent work has begun to explore how machine learning can expand the capabilities of DFT; an endeavor with many open questions and technical challenges. In this work, we present Grad DFT: a fully differentiable JAX-based DFT library, enabling quick prototyping and experimentation with machine learning-enhanced exchange-correlation energy functionals. Grad DFT employs a pioneering parametrization of exchange-correlation functionals constructed using a weighted sum of energy densities, where the weights are determined using neural networks. Moreover, Grad DFT encompasses a comprehensive suite of auxiliary functions, notably featuring a just-in-time compilable and fully differentiable self-consistent iterative procedure. To support training and benchmarking efforts, we additionally compile a curated dataset of experimental dissociation energies of dimers, half of which contain transition metal atoms characterized by strong electronic correlations. The software library is tested against experimental results to study the generalization capabilities of a neural functional across potential energy surfaces and atomic species, as well as the effect of training data noise on the resulting model accuracy.

Automatic Differentiation (AD) has become a dominant technique in ML. AD frameworks have first been implemented for imperative languages using tapes. Meanwhile, functional implementations of AD have been developed, often based on dual numbers, which are close to the formal specification of differentiation and hence easier to prove correct. But these papers have focussed on correctness not efficiency. Recently, it was shown how an approach using dual numbers could be made efficient through the right optimizations. Optimizations are highly dependent on order, as one optimization can enable another. It can therefore be useful to have fine-grained control over the scheduling of optimizations. One method expresses compiler optimizations as rewrite rules, whose application can be combined and controlled using strategy languages. Previous work describes the use of term rewriting and strategies to generate high-performance code in a compiler for a functional language. In this work, we implement dual numbers AD in a functional array programming language using rewrite rules and strategy combinators for optimization. We aim to combine the elegance of differentiation using dual numbers with a succinct expression of the optimization schedule using a strategy language. We give preliminary evidence suggesting the viability of the approach on a micro-benchmark.

This paper presents a novel hybrid model that integrates long-short-term memory (LSTM) networks and Graph Neural Networks (GNNs) to significantly enhance the accuracy of stock market predictions. The LSTM component adeptly captures temporal patterns in stock price data, effectively modeling the time series dynamics of financial markets. Concurrently, the GNN component leverages Pearson correlation and association analysis to model inter-stock relational data, capturing complex nonlinear polyadic dependencies influencing stock prices. The model is trained and evaluated using an expanding window validation approach, enabling continuous learning from increasing amounts of data and adaptation to evolving market conditions. Extensive experiments conducted on historical stock data demonstrate that our hybrid LSTM-GNN model achieves a mean square error (MSE) of 0.00144, representing a substantial reduction of 10.6% compared to the MSE of the standalone LSTM model of 0.00161. Furthermore, the hybrid model outperforms traditional and advanced benchmarks, including linear regression, convolutional neural networks (CNN), and dense networks. These compelling results underscore the significant potential of combining temporal and relational data through a hybrid approach, offering a powerful tool for real-time trading and financial analysis.

The autoresearch repository enables an LLM agent to optimize hyperparameters by editing training code directly. We use it as a testbed to compare classical HPO algorithms against LLM-based methods on tuning the hyperparameters of a small language model under a fixed compute budget. When defining a fixed search space over autoresearch, classical methods such as CMA-ES and TPE consistently outperform LLM-based agents, where avoiding out-of-memory failures matters more than search diversity. Allowing the LLM to directly edit source code narrows the gap to the classical methods but does not close it, even with frontier models available at the time of writing such as Claude Opus 4.6 and Gemini 3.1 Pro Preview. We observe that LLMs struggle to track optimization state across trials. In contrast, classical methods lack the domain knowledge of LLMs. To combine the strengths of both, we introduce Centaur, a hybrid that shares CMA-ES's interpretable internal state, including mean vector, step-size, and covariance matrix, with an LLM. Centaur achieves the best result in our experiments, and a 0.8B LLM already suffices to outperform all classical and pure LLM methods. Unconstrained code editing requires larger models to be competitive with classical methods. We further analyze search diversity, model scaling from 0.8B to frontier models, and ablate the fraction of LLM-proposed trials in Centaur. All in all, our results suggest that LLMs are most effective as a complement to classical optimizers, not as a replacement. Code is available at https://github.com/ferreirafabio/autoresearch-automl & interactive demo at https://ferreirafabio.github.io/autoresearch-automl.

We study optimization problems on Hadamard manifolds, motivated by recent advances in geometric approaches to optimization on curved spaces, particularly those involving the structure of Busemann functions. We introduce a projection based variant of the proximal point algorithm, termed the Busemann hybrid projection proximal point algorithm, which replaces Euclidean hyperplanes with horospheres defined via convex Busemann functions. The algorithm performs projections in closed form using the gradients of these functions, resulting in a geometrically intrinsic scheme that requires no tangent space linear solves. We allow for inexact subgradient evaluations and prove global convergence under controlled inexactness, with a relative error level strictly below one. We establish a Fejér type descent and sublinear complexity with a rate proportional to the inverse square root of the iteration count, and show that the exact variant coincides with the classical Riemannian proximal point algorithm. The framework clarifies the role of Busemann based subdifferentials in optimization on spaces of nonpositive curvature.

Transformers are highly parallel but are limited to computations in the TC^0 complexity class, excluding tasks such as entity tracking and code execution that provably require greater expressive power. Motivated by this limitation, we revisit non-linear Recurrent Neural Networks (RNNs) for language modeling and introduce Matrix-to-Matrix RNN (M^2RNN): an architecture with matrix-valued hidden states and expressive non-linear state transitions. We demonstrate that the language modeling performance of non-linear RNNs is limited by their state size. We also demonstrate how the state size expansion mechanism enables efficient use of tensor cores. Empirically, M^2RNN achieves perfect state tracking generalization at sequence lengths not seen during training. These benefits also translate to large-scale language modeling. In hybrid settings that interleave recurrent layers with attention, Hybrid M^2RNN outperforms equivalent Gated DeltaNet hybrids by 0.4-0.5 perplexity points on a 7B MoE model, while using 3times smaller state sizes for the recurrent layers. Notably, replacing even a single recurrent layer with M^2RNN in an existing hybrid architecture yields accuracy gains comparable to Hybrid M^2RNN with minimal impact on training throughput. Further, the Hybrid Gated DeltaNet models with a single M^2RNN layer also achieve superior long-context generalization, outperforming state-of-the-art hybrid linear attention architectures by up to 8 points on LongBench. Together, these results establish non-linear RNN layers as a compelling building block for efficient and scalable language models.

We study hybrid search in text retrieval where lexical and semantic search are fused together with the intuition that the two are complementary in how they model relevance. In particular, we examine fusion by a convex combination (CC) of lexical and semantic scores, as well as the Reciprocal Rank Fusion (RRF) method, and identify their advantages and potential pitfalls. Contrary to existing studies, we find RRF to be sensitive to its parameters; that the learning of a CC fusion is generally agnostic to the choice of score normalization; that CC outperforms RRF in in-domain and out-of-domain settings; and finally, that CC is sample efficient, requiring only a small set of training examples to tune its only parameter to a target domain.

We present a unified representation of the most popular neural network activation functions. Adopting Mittag-Leffler functions of fractional calculus, we propose a flexible and compact functional form that is able to interpolate between various activation functions and mitigate common problems in training neural networks such as vanishing and exploding gradients. The presented gated representation extends the scope of fixed-shape activation functions to their adaptive counterparts whose shape can be learnt from the training data. The derivatives of the proposed functional form can also be expressed in terms of Mittag-Leffler functions making it a suitable candidate for gradient-based backpropagation algorithms. By training multiple neural networks of different complexities on various datasets with different sizes, we demonstrate that adopting a unified gated representation of activation functions offers a promising and affordable alternative to individual built-in implementations of activation functions in conventional machine learning frameworks.

Generative models in function spaces, situated at the intersection of generative modeling and operator learning, are attracting increasing attention due to their immense potential in diverse scientific and engineering applications. While functional generative models are theoretically domain- and discretization-agnostic, current implementations heavily rely on the Fourier Neural Operator (FNO), limiting their applicability to regular grids and rectangular domains. To overcome these critical limitations, we introduce the Mesh-Informed Neural Operator (MINO). By leveraging graph neural operators and cross-attention mechanisms, MINO offers a principled, domain- and discretization-agnostic backbone for generative modeling in function spaces. This advancement significantly expands the scope of such models to more diverse applications in generative, inverse, and regression tasks. Furthermore, MINO provides a unified perspective on integrating neural operators with general advanced deep learning architectures. Finally, we introduce a suite of standardized evaluation metrics that enable objective comparison of functional generative models, addressing another critical gap in the field.

Hybrid RL is the setting where an RL agent has access to both offline data and online data by interacting with the real-world environment. In this work, we propose a new hybrid RL algorithm that combines an on-policy actor-critic method with offline data. On-policy methods such as policy gradient and natural policy gradient (NPG) have shown to be more robust to model misspecification, though sometimes it may not be as sample efficient as methods that rely on off-policy learning. On the other hand, offline methods that depend on off-policy training often require strong assumptions in theory and are less stable to train in practice. Our new approach integrates a procedure of off-policy training on the offline data into an on-policy NPG framework. We show that our approach, in theory, can obtain a best-of-both-worlds type of result -- it achieves the state-of-art theoretical guarantees of offline RL when offline RL-specific assumptions hold, while at the same time maintaining the theoretical guarantees of on-policy NPG regardless of the offline RL assumptions' validity. Experimentally, in challenging rich-observation environments, we show that our approach outperforms a state-of-the-art hybrid RL baseline which only relies on off-policy policy optimization, demonstrating the empirical benefit of combining on-policy and off-policy learning. Our code is publicly available at https://github.com/YifeiZhou02/HNPG.

This paper addresses the limitations of traditional keyword-based search in understanding user intent and introduces a novel hybrid search approach that leverages the strengths of non-semantic search engines, Large Language Models (LLMs), and embedding models. The proposed system integrates keyword matching, semantic vector embeddings, and LLM-generated structured queries to deliver highly relevant and contextually appropriate search results. By combining these complementary methods, the hybrid approach effectively captures both explicit and implicit user intent.The paper further explores techniques to optimize query execution for faster response times and demonstrates the effectiveness of this hybrid search model in producing comprehensive and accurate search outcomes.

Next-generation multimodal foundation models capable of any-to-any cross-modal generation and multi-turn interaction will serve as core components of artificial general intelligence systems, playing a pivotal role in human-machine interaction. However, most existing multimodal models remain constrained by autoregressive architectures, whose inherent limitations prevent a balanced integration of understanding and generation capabilities. Although hybrid and decoupling strategies have been explored to address these tasks within unified frameworks separately, their redundant, non-integrated designs limit their applicability to broader scenarios, such as cross-modal retrieval. In this work, we introduce NExT-OMNI, an open-source omnimodal foundation model that achieves unified modeling through discrete flow paradigms. By leveraging metric-induced probability paths and kinetic optimal velocities, NExT-OMNI natively supports any-to-any understanding and generation with enhanced response efficiency, while enabling broader application scenarios through concise unified representations rather than task-decoupled designs. Trained on large-scale interleaved text, image, video, and audio data, NExT-OMNI delivers competitive performance on multimodal generation and understanding benchmarks, while outperforming prior unified models in multi-turn multimodal interaction and cross-modal retrieval, highlighting its architectural advantages as a next-generation multimodal foundation model. To advance further research, we release training details, data protocols, and open-source both the code and model checkpoints.

One of the main challenges in reinforcement learning (RL) is generalisation. In typical deep RL methods this is achieved by approximating the optimal value function with a low-dimensional representation using a deep network. While this approach works well in many domains, in domains where the optimal value function cannot easily be reduced to a low-dimensional representation, learning can be very slow and unstable. This paper contributes towards tackling such challenging domains, by proposing a new method, called Hybrid Reward Architecture (HRA). HRA takes as input a decomposed reward function and learns a separate value function for each component reward function. Because each component typically only depends on a subset of all features, the corresponding value function can be approximated more easily by a low-dimensional representation, enabling more effective learning. We demonstrate HRA on a toy-problem and the Atari game Ms. Pac-Man, where HRA achieves above-human performance.

Database systems incorporate an ever-growing number of functions in their kernels (a.k.a., database native functions) for scenarios like new application support and business migration. This growth causes an urgent demand for automatic database native function synthesis. While recent advances in LLM-based code generation (e.g., Claude Code) show promise, they are too generic for database-specific development. They often hallucinate or overlook critical context because database function synthesis is inherently complex and error-prone, where synthesizing a single function may involve registering multiple function units, linking internal references, and implementing logic correctly. To this end, we propose DBCooker, an LLM-based system for automatically synthesizing database native functions. It consists of three components. First, the function characterization module aggregates multi-source declarations, identifies function units that require specialized coding, and traces cross-unit dependencies. Second, we design operations to address the main synthesis challenges: (1) a pseudo-code-based coding plan generator that constructs structured implementation skeletons by identifying key elements such as reusable referenced functions; (2) a hybrid fill-in-the-blank model guided by probabilistic priors and component awareness to integrate core logic with reusable routines; and (3) three-level progressive validation, including syntax checking, standards compliance, and LLM-guided semantic verification. Finally, an adaptive orchestration strategy unifies these operations with existing tools and dynamically sequences them via the orchestration history of similar functions. Results show that DBCooker outperforms other methods on SQLite, PostgreSQL, and DuckDB (34.55% higher accuracy on average), and can synthesize new functions absent in the latest SQLite (v3.50).

The Functional Machine Calculus (Heijltjes 2022) is a new approach to unifying the imperative and functional programming paradigms. It extends the lambda-calculus, preserving the key features of confluent reduction and typed termination, to embed computational effects, evaluation strategies, and control flow operations. The first instalment modelled sequential higher-order computation with global store, input/output, probabilities, and non-determinism, and embedded both the call-by-name and call-by-value lambda-calculus, as well as Moggi's computational metalanguage and Levy's call-by-push-value. The present paper extends the calculus from sequential to branching and looping control flow. This allows the faithful embedding of a minimal but complete imperative language, including conditionals, exception handling, and iteration, as well as constants and algebraic data types. The calculus is defined through a simple operational semantics, extending the (simplified) Krivine machine for the lambda-calculus with multiple operand stacks to model effects and a continuation stack to model sequential, branching, and looping computation. It features a confluent reduction relation and a system of simple types that guarantees termination of the machine and strong normalization of reduction (in the absence of iteration). These properties carry over to the embedded imperative language, providing a unified functional-imperative model of computation that supports simple types, a direct and intuitive operational semantics, and a confluent reduction semantics.

In this paper we prove that the Anzellotti pairing can be regarded as a relaxed functional with respect to the weak* convergence in the space BV of functions of bounded variation. The crucial tool is a preliminary integral representation of this pairing by means of suitable cylindrical averages.

As large language models (LLMs) continue to advance rapidly, they are becoming increasingly capable while simultaneously demanding ever-longer context lengths. To improve the inference efficiency of long-context processing, several novel low-complexity hybrid architectures have recently been proposed, effectively alleviating the computational burden of long-context inference. However, existing research on long-context prefill acceleration remains predominantly focused on sparse attention mechanisms, which achieve their maximum speedup only on full-attention models. When transferred to emerging architectures--such as linear/full attention hybrids or sliding window/full attention hybrids--these prefill acceleration approaches suffer significant performance degradation. Furthermore, such methods are generally incompatible with continuous batching, making them difficult to integrate into modern inference engines such as vLLM. To this end, we propose UniPrefill, a prefill acceleration framework applicable to virtually any model architecture, which directly accelerates the model's computation at the token level. We further implement UniPrefill as a continuous batching operator and extend vLLM's scheduling strategy to natively support prefill-decode co-processing and tensor parallel for UniPrefill, enabling its seamless integration into vLLM. UniPrefill achieves up to 2.1x speedup in Time-To-First-Token (TTFT), with the acceleration becoming increasingly pronounced as the number of concurrent requests grows.

Neural radiance fields provide state-of-the-art view synthesis quality but tend to be slow to render. One reason is that they make use of volume rendering, thus requiring many samples (and model queries) per ray at render time. Although this representation is flexible and easy to optimize, most real-world objects can be modeled more efficiently with surfaces instead of volumes, requiring far fewer samples per ray. This observation has spurred considerable progress in surface representations such as signed distance functions, but these may struggle to model semi-opaque and thin structures. We propose a method, HybridNeRF, that leverages the strengths of both representations by rendering most objects as surfaces while modeling the (typically) small fraction of challenging regions volumetrically. We evaluate HybridNeRF against the challenging Eyeful Tower dataset along with other commonly used view synthesis datasets. When comparing to state-of-the-art baselines, including recent rasterization-based approaches, we improve error rates by 15-30% while achieving real-time framerates (at least 36 FPS) for virtual-reality resolutions (2Kx2K).

Computational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary challenge in this approach is the high computational cost associated with accurate quantum chemistry calculations. Machine learning foundation potentials (FPs) trained on extensive density functional theory (DFT) calculations offer a computationally efficient alternative. Here, we benchmark the MACE-OMol-0 and UMA FPs against a hierarchy of DFT functionals for predicting experimental molecular redox potentials for both electron transfer (ET) and proton-coupled electron transfer (PCET) reactions. We find that these FPs achieve exceptional accuracy for PCET processes, rivaling their target DFT method. However, the performance is diminished for ET reactions, particularly for multi-electron transfers involving reactive ions that are underrepresented in the OMol25 training data, revealing a key out-of-distribution limitation. To overcome this, we propose an optimal hybrid workflow that uses the FPs for efficient geometry optimization and thermochemical analysis, followed by a crucial single-point DFT energy refinement and an implicit solvation correction. This pragmatic approach provides a robust and scalable strategy for accelerating high-throughput virtual screening in sustainable chemistry.

We introduce a novel neural network-based algorithm to compute optimal transport (OT) plans for general cost functionals. In contrast to common Euclidean costs, i.e., ell^1 or ell^2, such functionals provide more flexibility and allow using auxiliary information, such as class labels, to construct the required transport map. Existing methods for general costs are discrete and have limitations in practice, i.e. they do not provide an out-of-sample estimation. We address the challenge of designing a continuous OT approach for general costs that generalizes to new data points in high-dimensional spaces, such as images. Additionally, we provide the theoretical error analysis for our recovered transport plans. As an application, we construct a cost functional to map data distributions while preserving the class-wise structure.

Diffusion models suffer from slow sample generation at inference time. Therefore, developing a principled framework for fast deterministic/stochastic sampling for a broader class of diffusion models is a promising direction. We propose two complementary frameworks for accelerating sample generation in pre-trained models: Conjugate Integrators and Splitting Integrators. Conjugate integrators generalize DDIM, mapping the reverse diffusion dynamics to a more amenable space for sampling. In contrast, splitting-based integrators, commonly used in molecular dynamics, reduce the numerical simulation error by cleverly alternating between numerical updates involving the data and auxiliary variables. After extensively studying these methods empirically and theoretically, we present a hybrid method that leads to the best-reported performance for diffusion models in augmented spaces. Applied to Phase Space Langevin Diffusion [Pandey & Mandt, 2023] on CIFAR-10, our deterministic and stochastic samplers achieve FID scores of 2.11 and 2.36 in only 100 network function evaluations (NFE) as compared to 2.57 and 2.63 for the best-performing baselines, respectively. Our code and model checkpoints will be made publicly available at https://github.com/mandt-lab/PSLD.

A central paradox in fine-tuning Large Language Models (LLMs) with Reinforcement Learning with Verifiable Reward (RLVR) is the frequent degradation of multi-attempt performance (Pass@k) despite improvements in single-attempt accuracy (Pass@1). This is often accompanied by catastrophic forgetting, where models lose previously acquired skills. While various methods have been proposed, the choice and function of the divergence term have been surprisingly unexamined as a proactive solution. We argue that standard RLVR objectives -- both those using the mode-seeking reverse KL-divergence and those forgoing a divergence term entirely -- lack a crucial mechanism for knowledge retention. The reverse-KL actively accelerates this decay by narrowing the policy, while its absence provides no safeguard against the model drifting from its diverse knowledge base. We propose a fundamental shift in perspective: using the divergence term itself as the solution. Our framework, Diversity-Preserving Hybrid RL (DPH-RL), leverages mass-covering f-divergences (like forward-KL and JS-divergence) to function as a rehearsal mechanism. By continuously referencing the initial policy, this approach forces the model to maintain broad solution coverage. Extensive experiments on math and SQL generation demonstrate that DPH-RL not only resolves the Pass@k degradation but improves both Pass@1 and Pass@k in- and out-of-domain. Additionally, DPH-RL is more training-efficient because it computes f-divergence using generator functions, requiring only sampling from the initial policy and no online reference model. Our work highlights a crucial, overlooked axis for improving RLVR, demonstrating that the proper selection of a divergence measure is a powerful tool for building more general and diverse reasoning models.

3D Gaussian Splatting has demonstrated notable success in large-scale scene reconstruction, but challenges persist due to high training memory consumption and storage overhead. Hybrid representations that integrate implicit and explicit features offer a way to mitigate these limitations. However, when applied in parallelized block-wise training, two critical issues arise since reconstruction accuracy deteriorates due to reduced data diversity when training each block independently, and parallel training restricts the number of divided blocks to the available number of GPUs. To address these issues, we propose Momentum-GS, a novel approach that leverages momentum-based self-distillation to promote consistency and accuracy across the blocks while decoupling the number of blocks from the physical GPU count. Our method maintains a teacher Gaussian decoder updated with momentum, ensuring a stable reference during training. This teacher provides each block with global guidance in a self-distillation manner, promoting spatial consistency in reconstruction. To further ensure consistency across the blocks, we incorporate block weighting, dynamically adjusting each block's weight according to its reconstruction accuracy. Extensive experiments on large-scale scenes show that our method consistently outperforms existing techniques, achieving a 12.8% improvement in LPIPS over CityGaussian with much fewer divided blocks and establishing a new state of the art. Project page: https://jixuan-fan.github.io/Momentum-GS_Page/

Large language models (LLMs) continue to struggle with knowledge-intensive questions that require up-to-date information and multi-hop reasoning. Augmenting LLMs with hybrid external knowledge, such as unstructured text and structured knowledge graphs, offers a promising alternative to costly continual pretraining. As such, reliable evaluation of their retrieval and reasoning capabilities becomes critical. However, many existing benchmarks increasingly overlap with LLM pretraining data, which means answers or supporting knowledge may already be encoded in model parameters, making it difficult to distinguish genuine retrieval and reasoning from parametric recall. We introduce HybridRAG-Bench, a framework for constructing benchmarks to evaluate retrieval-intensive, multi-hop reasoning over hybrid knowledge. HybridRAG-Bench automatically couples unstructured text and structured knowledge graph representations derived from recent scientific literature on arXiv, and generates knowledge-intensive question-answer pairs grounded in explicit reasoning paths. The framework supports flexible domain and time-frame selection, enabling contamination-aware and customizable evaluation as models and knowledge evolve. Experiments across three domains (artificial intelligence, governance and policy, and bioinformatics) demonstrate that HybridRAG-Bench rewards genuine retrieval and reasoning rather than parametric recall, offering a principled testbed for evaluating hybrid knowledge-augmented reasoning systems. We release our code and data at github.com/junhongmit/HybridRAG-Bench.

The emergence of Deep Neural Network (DNN) and machine learning-based applications paved the way for a new generation of hybrid hardware platforms. Hybrid platforms embed several cores and accelerators in a small package. However, in order to satisfy the Size, Weight and Power (SWaP) constraints, limited and shared resources are integrated. This paper presents an overview of the standards applicable to the certification of hybrid platforms and an early mapping of their objectives to said platforms. In particular, we consider how the classification of AMC20-152A for airborne electronic hardware applies to hybrid platforms. We also consider AMC20-193 for multi-core platforms, and how this standard fits different types of accelerators.

Approximate inference in Gaussian process (GP) models with non-conjugate likelihoods gets entangled with the learning of the model hyperparameters. We improve hyperparameter learning in GP models and focus on the interplay between variational inference (VI) and the learning target. While VI's lower bound to the marginal likelihood is a suitable objective for inferring the approximate posterior, we show that a direct approximation of the marginal likelihood as in Expectation Propagation (EP) is a better learning objective for hyperparameter optimization. We design a hybrid training procedure to bring the best of both worlds: it leverages conjugate-computation VI for inference and uses an EP-like marginal likelihood approximation for hyperparameter learning. We compare VI, EP, Laplace approximation, and our proposed training procedure and empirically demonstrate the effectiveness of our proposal across a wide range of data sets.

In this paper, we propose a unified approach to harness quantum conformal methods for multi-output distributions, with a particular emphasis on two experimental paradigms: (i) a standard 2-qubit circuit scenario producing a four-dimensional outcome distribution, and (ii) a multi-basis measurement setting that concatenates measurement probabilities in different bases (Z, X, Y) into a twelve-dimensional output space. By combining a multioutput regression model (e.g., random forests) with distributional conformal prediction, we validate coverage and interval-set sizes on both simulated quantum data and multi-basis measurement data. Our results confirm that classical conformal prediction can effectively provide coverage guarantees even when the target probabilities derive from inherently quantum processes. Such synergy opens the door to next-generation quantum-classical hybrid frameworks, providing both improved interpretability and rigorous coverage for quantum machine learning tasks. All codes and full reproducible Colab notebooks are made available at https://github.com/detasar/QECMMOU.

Effective control and prediction of dynamical systems often require appropriate handling of continuous-time and discrete, event-triggered processes. Stochastic hybrid systems (SHSs), common across engineering domains, provide a formalism for dynamical systems subject to discrete, possibly stochastic, state jumps and multi-modal continuous-time flows. Despite the versatility and importance of SHSs across applications, a general procedure for the explicit learning of both discrete events and multi-mode continuous dynamics remains an open problem. This work introduces Neural Hybrid Automata (NHAs), a recipe for learning SHS dynamics without a priori knowledge on the number of modes and inter-modal transition dynamics. NHAs provide a systematic inference method based on normalizing flows, neural differential equations and self-supervision. We showcase NHAs on several tasks, including mode recovery and flow learning in systems with stochastic transitions, and end-to-end learning of hierarchical robot controllers.

Solutions of nonlinear functional equations are generally not expressed as a finite number of combinations and compositions of elementary and known special functions. One of the approaches to study them is, firstly, to find formal solutions (that is, series whose terms are described and ordered in some way but which do not converge apriori) and, secondly, to study the convergence or summability of these formal solutions (the existence and uniqueness of actual solutions with the given asymptotic expansion in a certain domain). In this paper we deal only with the convergence of formal functional series having the form of an infinite sum of power functions with (complex, in general) power exponents and satisfying analytical functional equations of the following three types: a differential, q-difference or Mahler equation.

Sample efficiency and exploration remain critical challenges in Deep Reinforcement Learning (DRL), particularly in complex domains. Offline RL, which enables agents to learn optimal policies from static, pre-collected datasets, has emerged as a promising alternative. However, offline RL is constrained by issues such as out-of-distribution (OOD) actions that limit policy performance and generalization. To overcome these limitations, we propose Meta Offline-Online Reinforcement Learning (MOORL), a hybrid framework that unifies offline and online RL for efficient and scalable learning. While previous hybrid methods rely on extensive design components and added computational complexity to utilize offline data effectively, MOORL introduces a meta-policy that seamlessly adapts across offline and online trajectories. This enables the agent to leverage offline data for robust initialization while utilizing online interactions to drive efficient exploration. Our theoretical analysis demonstrates that the hybrid approach enhances exploration by effectively combining the complementary strengths of offline and online data. Furthermore, we demonstrate that MOORL learns a stable Q-function without added complexity. Extensive experiments on 28 tasks from the D4RL and V-D4RL benchmarks validate its effectiveness, showing consistent improvements over state-of-the-art offline and hybrid RL baselines. With minimal computational overhead, MOORL achieves strong performance, underscoring its potential for practical applications in real-world scenarios.

In this paper we improve results related to Normalized Jensen Functional for convex functions and Uniformly Convex Functions.

Despite recent progress made by large language models in code generation, they still struggle with programs that meet complex requirements. Recent work utilizes plan-and-solve decomposition to decrease the complexity and leverage self-tests to refine the generated program. Yet, planning deep-inside requirements in advance can be challenging, and the tests need to be accurate to accomplish self-improvement. To this end, we propose FunCoder, a code generation framework incorporating the divide-and-conquer strategy with functional consensus. Specifically, FunCoder recursively branches off sub-functions as smaller goals during code generation, represented by a tree hierarchy. These sub-functions are then composited to attain more complex objectives. Additionally, we designate functions via a consensus formed by identifying similarities in program behavior, mitigating error propagation. FunCoder outperforms state-of-the-art methods by +9.8% on average in HumanEval, MBPP, xCodeEval and MATH with GPT-3.5 and GPT-4. Moreover, our method demonstrates superiority on smaller models: With FunCoder, StableCode-3b surpasses GPT-3.5 by +18.6% and achieves 97.7% of GPT-4's performance on HumanEval. Further analysis reveals that our proposed dynamic function decomposition is capable of handling complex requirements, and the functional consensus prevails over self-testing in correctness evaluation.

We present a new way to merge any two point distribution approaches using distance fields. Our new process allows us to produce digital stippling that fills areas with stipple dots without visual artifacts as well as includes clear linear features without fussiness. Our merging thus benefits from past work that can optimize for either goal individually, yet typically by sacrificing the other. The new possibility of combining any two distributions using different distance field functions and their parameters also allows us to produce a vast range of stippling styles, which we demonstrate as well.

Many existing end-to-end systems for hybrid question answering tasks can often be boiled down to a "prompt-and-pray" paradigm, where the user has limited control and insight into the intermediate reasoning steps used to achieve the final result. Additionally, due to the context size limitation of many transformer-based LLMs, it is often not reasonable to expect that the full structured and unstructured context will fit into a given prompt in a zero-shot setting, let alone a few-shot setting. We introduce BlendSQL, a superset of SQLite to act as a unified dialect for orchestrating reasoning across both unstructured and structured data. For hybrid question answering tasks involving multi-hop reasoning, we encode the full decomposed reasoning roadmap into a single interpretable BlendSQL query. Notably, we show that BlendSQL can scale to massive datasets and improve the performance of end-to-end systems while using 35% fewer tokens. Our code is available and installable as a package at https://github.com/parkervg/blendsql.

Compared to the wide array of advanced Monte Carlo methods supported by modern probabilistic programming languages (PPLs), PPL support for variational inference (VI) is less developed: users are typically limited to a predefined selection of variational objectives and gradient estimators, which are implemented monolithically (and without formal correctness arguments) in PPL backends. In this paper, we propose a more modular approach to supporting variational inference in PPLs, based on compositional program transformation. In our approach, variational objectives are expressed as programs, that may employ first-class constructs for computing densities of and expected values under user-defined models and variational families. We then transform these programs systematically into unbiased gradient estimators for optimizing the objectives they define. Our design enables modular reasoning about many interacting concerns, including automatic differentiation, density accumulation, tracing, and the application of unbiased gradient estimation strategies. Additionally, relative to existing support for VI in PPLs, our design increases expressiveness along three axes: (1) it supports an open-ended set of user-defined variational objectives, rather than a fixed menu of options; (2) it supports a combinatorial space of gradient estimation strategies, many not automated by today's PPLs; and (3) it supports a broader class of models and variational families, because it supports constructs for approximate marginalization and normalization (previously introduced only for Monte Carlo inference). We implement our approach in an extension to the Gen probabilistic programming system (genjax.vi, implemented in JAX), and evaluate on several deep generative modeling tasks, showing minimal performance overhead vs. hand-coded implementations and performance competitive with well-established open-source PPLs.

Unsupervised learning with functional data is an emerging paradigm of machine learning research with applications to computer vision, climate modeling and physical systems. A natural way of modeling functional data is by learning operators between infinite dimensional spaces, leading to discretization invariant representations that scale independently of the sample grid resolution. Here we present Variational Autoencoding Neural Operators (VANO), a general strategy for making a large class of operator learning architectures act as variational autoencoders. For this purpose, we provide a novel rigorous mathematical formulation of the variational objective in function spaces for training. VANO first maps an input function to a distribution over a latent space using a parametric encoder and then decodes a sample from the latent distribution to reconstruct the input, as in classic variational autoencoders. We test VANO with different model set-ups and architecture choices for a variety of benchmarks. We start from a simple Gaussian random field where we can analytically track what the model learns and progressively transition to more challenging benchmarks including modeling phase separation in Cahn-Hilliard systems and real world satellite data for measuring Earth surface deformation.

A challenging problem in many modern machine learning tasks is to process weight-space features, i.e., to transform or extract information from the weights and gradients of a neural network. Recent works have developed promising weight-space models that are equivariant to the permutation symmetries of simple feedforward networks. However, they are not applicable to general architectures, since the permutation symmetries of a weight space can be complicated by recurrence or residual connections. This work proposes an algorithm that automatically constructs permutation equivariant models, which we refer to as universal neural functionals (UNFs), for any weight space. Among other applications, we demonstrate how UNFs can be substituted into existing learned optimizer designs, and find promising improvements over prior methods when optimizing small image classifiers and language models. Our results suggest that learned optimizers can benefit from considering the (symmetry) structure of the weight space they optimize. We open-source our library for constructing UNFs at https://github.com/AllanYangZhou/universal_neural_functional.

This work puts forth a new optimal design formulation for planar elastic membranes. The goal is to minimize the membrane's compliance through choosing the material distribution described by a positive Radon measure. The deformation of the membrane itself is governed by the convexified F\"{o}ppl's model. The uniqueness of this model lies in the convexity of its variational formulation despite the inherent nonlinearity of the strain-displacement relation. It makes it possible to rewrite the optimization problem as a pair of mutually dual convex variational problems. In the primal problem a linear functional is maximized with respect to displacement functions while enforcing that point-wisely the strain lies in an unbounded closed convex set. The dual problem consists in finding equilibrated stresses that are to minimize a convex integral functional of linear growth defined on the space of Radon measures. The pair of problems is analysed: existence and regularity results are provided, together with the system of optimality criteria. To demonstrate the computational potential of the pair, a finite element scheme is developed around it. Upon reformulation to a conic-quadratic & semi-definite programming problem, the method is employed to produce numerical simulations for several load case scenarios.

Numerical simulations in climate, chemistry, or astrophysics are computationally too expensive for uncertainty quantification or parameter-exploration at high-resolution. Reduced-order or surrogate models are multiple orders of magnitude faster, but traditional surrogates are inflexible or inaccurate and pure machine learning (ML)-based surrogates too data-hungry. We propose a hybrid, flexible surrogate model that exploits known physics for simulating large-scale dynamics and limits learning to the hard-to-model term, which is called parametrization or closure and captures the effect of fine- onto large-scale dynamics. Leveraging neural operators, we are the first to learn grid-independent, non-local, and flexible parametrizations. Our multiscale neural operator is motivated by a rich literature in multiscale modeling, has quasilinear runtime complexity, is more accurate or flexible than state-of-the-art parametrizations and demonstrated on the chaotic equation multiscale Lorenz96.

The analysis of non-stationary time-series data requires insight into its local and global patterns with physical interpretability. However, traditional smoothing algorithms, such as B-splines, Savitzky-Golay filtering, and Empirical Mode Decomposition (EMD), lack the ability to perform parametric optimization with guaranteed continuity. In this paper, we propose Functional Continuous Decomposition (FCD), a JAX-accelerated framework that performs parametric, continuous optimization on a wide range of mathematical functions. By using Levenberg-Marquardt optimization to achieve up to C^1 continuous fitting, FCD transforms raw time-series data into M modes that capture different temporal patterns from short-term to long-term trends. Applications of FCD include physics, medicine, financial analysis, and machine learning, where it is commonly used for the analysis of signal temporal patterns, optimized parameters, derivatives, and integrals of decomposition. Furthermore, FCD can be applied for physical analysis and feature extraction with an average SRMSE of 0.735 per segment and a speed of 0.47s on full decomposition of 1,000 points. Finally, we demonstrate that a Convolutional Neural Network (CNN) enhanced with FCD features, such as optimized function values, parameters, and derivatives, achieved 16.8% faster convergence and 2.5% higher accuracy over a standard CNN.

Intrinsic reward shaping has emerged as a prevalent approach to solving hard-exploration and sparse-rewards environments in reinforcement learning (RL). While single intrinsic rewards, such as curiosity-driven or novelty-based methods, have shown effectiveness, they often limit the diversity and efficiency of exploration. Moreover, the potential and principle of combining multiple intrinsic rewards remains insufficiently explored. To address this gap, we introduce HIRE (Hybrid Intrinsic REward), a flexible and elegant framework for creating hybrid intrinsic rewards through deliberate fusion strategies. With HIRE, we conduct a systematic analysis of the application of hybrid intrinsic rewards in both general and unsupervised RL across multiple benchmarks. Extensive experiments demonstrate that HIRE can significantly enhance exploration efficiency and diversity, as well as skill acquisition in complex and dynamic settings.

Recent studies have shown that, relative position encoding performs well in selective state space model scanning algorithms, and the architecture that balances SSM and Attention enhances the efficiency and effectiveness of the algorithm, while the sparse activation of the mixture of experts reduces the training cost. I studied the effectiveness of using different position encodings in structured state space dual algorithms, and the more effective SSD-Attn internal and external function mixing method, and designed a more efficient cross domain mixture of experts. I found that the same matrix is very wonderful in different algorithms, which allows us to establish a new hybrid sparse architecture: Cheems. Compared with other hybrid architectures, it is more efficient and more effective in language modeling tasks.

Recent Large Reasoning Models (LRMs) have shown substantially improved reasoning capabilities over traditional Large Language Models (LLMs) by incorporating extended thinking processes prior to producing final responses. However, excessively lengthy thinking introduces substantial overhead in terms of token consumption and latency, which is particularly unnecessary for simple queries. In this work, we introduce Large Hybrid-Reasoning Models (LHRMs), the first kind of model capable of adaptively determining whether to perform thinking based on the contextual information of user queries. To achieve this, we propose a two-stage training pipeline comprising Hybrid Fine-Tuning (HFT) as a cold start, followed by online reinforcement learning with the proposed Hybrid Group Policy Optimization (HGPO) to implicitly learn to select the appropriate thinking mode. Furthermore, we introduce a metric called Hybrid Accuracy to quantitatively assess the model's capability for hybrid thinking. Extensive experimental results show that LHRMs can adaptively perform hybrid thinking on queries of varying difficulty and type. It outperforms existing LRMs and LLMs in reasoning and general capabilities while significantly improving efficiency. Together, our work advocates for a reconsideration of the appropriate use of extended thinking processes and provides a solid starting point for building hybrid thinking systems.

We present a modular semantic account of Bayesian inference algorithms for probabilistic programming languages, as used in data science and machine learning. Sophisticated inference algorithms are often explained in terms of composition of smaller parts. However, neither their theoretical justification nor their implementation reflects this modularity. We show how to conceptualise and analyse such inference algorithms as manipulating intermediate representations of probabilistic programs using higher-order functions and inductive types, and their denotational semantics. Semantic accounts of continuous distributions use measurable spaces. However, our use of higher-order functions presents a substantial technical difficulty: it is impossible to define a measurable space structure over the collection of measurable functions between arbitrary measurable spaces that is compatible with standard operations on those functions, such as function application. We overcome this difficulty using quasi-Borel spaces, a recently proposed mathematical structure that supports both function spaces and continuous distributions. We define a class of semantic structures for representing probabilistic programs, and semantic validity criteria for transformations of these representations in terms of distribution preservation. We develop a collection of building blocks for composing representations. We use these building blocks to validate common inference algorithms such as Sequential Monte Carlo and Markov Chain Monte Carlo. To emphasize the connection between the semantic manipulation and its traditional measure theoretic origins, we use Kock's synthetic measure theory. We demonstrate its usefulness by proving a quasi-Borel counterpart to the Metropolis-Hastings-Green theorem.

Within this decade, quantum computers are predicted to outperform conventional computers in terms of processing power and have a disruptive effect on a variety of business sectors. It is predicted that the financial sector would be one of the first to benefit from quantum computing both in the short and long terms. In this research work we use Hybrid Quantum Neural networks to present a quantum machine learning approach for Continuous variable prediction.

To mitigate the computational complexity in the self-attention mechanism on long sequences, linear attention utilizes computation tricks to achieve linear complexity, while state space models (SSMs) popularize a favorable practice of using non-data-dependent memory pattern, i.e., emphasize the near and neglect the distant, to processing sequences. Recent studies have shown the priorities by combining them as one. However, the efficiency of linear attention remains only at the theoretical level in a causal setting, and SSMs require various designed constraints to operate effectively on specific data. Therefore, in order to unveil the true power of the hybrid design, the following two issues need to be addressed: (1) hardware-efficient implementation for linear attention and (2) stabilization of SSMs. To achieve this, we leverage the thought of tiling and hierarchy to propose CHELA (short-long Convolutions with Hardware-Efficient Linear Attention), which replaces SSMs with short-long convolutions and implements linear attention in a divide-and-conquer manner. This approach enjoys global abstraction and data-dependent selection from stable SSM and linear attention while maintaining real linear complexity. Our comprehensive experiments on the Long Range Arena benchmark and language modeling tasks demonstrate the effectiveness of the proposed method.

Knowledge distillation (KD) is a powerful paradigm for compressing large language models (LLMs), whose effectiveness depends on intertwined choices of divergence direction, optimization strategy, and data regime. We break down the design of existing KD methods and present a unified view that establishes connections between them, reformulating KD as a reweighted log-likelihood objective at the token level. We further propose Hybrid Policy Distillation (HPD), which integrates the complementary advantages of forward and reverse KL to balance mode coverage and mode-seeking, and combines off-policy data with lightweight, approximate on-policy sampling. We validate HPD on long-generation math reasoning as well as short-generation dialogue and code tasks, demonstrating improved optimization stability, computational efficiency, and final performance across diverse model families and scales. The code related to this work is available at https://github.com/zwhong714/Hybrid-Policy-Distillation.

Tucker decomposition is a powerful tensor model to handle multi-aspect data. It demonstrates the low-rank property by decomposing the grid-structured data as interactions between a core tensor and a set of object representations (factors). A fundamental assumption of such decomposition is that there are finite objects in each aspect or mode, corresponding to discrete indexes of data entries. However, real-world data is often not naturally posed in this setting. For example, geographic data is represented as continuous indexes of latitude and longitude coordinates, and cannot fit tensor models directly. To generalize Tucker decomposition to such scenarios, we propose Functional Bayesian Tucker Decomposition (FunBaT). We treat the continuous-indexed data as the interaction between the Tucker core and a group of latent functions. We use Gaussian processes (GP) as functional priors to model the latent functions. Then, we convert each GP into a state-space prior by constructing an equivalent stochastic differential equation (SDE) to reduce computational cost. An efficient inference algorithm is developed for scalable posterior approximation based on advanced message-passing techniques. The advantage of our method is shown in both synthetic data and several real-world applications. We release the code of FunBaT at https://github.com/xuangu-fang/Functional-Bayesian-Tucker-Decomposition.

This paper presents the Functional Machine Calculus (FMC) as a simple model of higher-order computation with "reader/writer" effects: higher-order mutable store, input/output, and probabilistic and non-deterministic computation. The FMC derives from the lambda-calculus by taking the standard operational perspective of a call-by-name stack machine as primary, and introducing two natural generalizations. One, "locations", introduces multiple stacks, which each may represent an effect and so enable effect operators to be encoded into the abstraction and application constructs of the calculus. The second, "sequencing", is known from kappa-calculus and concatenative programming languages, and introduces the imperative notions of "skip" and "sequence". This enables the encoding of reduction strategies, including call-by-value lambda-calculus and monadic constructs. The encoding of effects into generalized abstraction and application means that standard results from the lambda-calculus may carry over to effects. The main result is confluence, which is possible because encoded effects reduce algebraically rather than operationally. Reduction generates the familiar algebraic laws for state, and unlike in the monadic setting, reader/writer effects combine seamlessly. A system of simple types confers termination of the machine.

A wide range of scientific problems, such as those described by continuous-time dynamical systems and partial differential equations (PDEs), are naturally formulated on function spaces. While function spaces are typically infinite-dimensional, deep learning has predominantly advanced through applications in computer vision and natural language processing that focus on mappings between finite-dimensional spaces. Such fundamental disparities in the nature of the data have limited neural networks from achieving a comparable level of success in scientific applications as seen in other fields. Neural operators are a principled way to generalize neural networks to mappings between function spaces, offering a pathway to replicate deep learning's transformative impact on scientific problems. For instance, neural operators can learn solution operators for entire classes of PDEs, e.g., physical systems with different boundary conditions, coefficient functions, and geometries. A key factor in deep learning's success has been the careful engineering of neural architectures through extensive empirical testing. Translating these neural architectures into neural operators allows operator learning to enjoy these same empirical optimizations. However, prior neural operator architectures have often been introduced as standalone models, not directly derived as extensions of existing neural network architectures. In this paper, we identify and distill the key principles for constructing practical implementations of mappings between infinite-dimensional function spaces. Using these principles, we propose a recipe for converting several popular neural architectures into neural operators with minimal modifications. This paper aims to guide practitioners through this process and details the steps to make neural operators work in practice. Our code can be found at https://github.com/neuraloperator/NNs-to-NOs

Magnetic Resonance Imaging (MRI) is a critical tool in modern medical diagnostics, yet its prolonged acquisition time remains a critical limitation, especially in time-sensitive clinical scenarios. While undersampling strategies can accelerate image acquisition, they often result in image artifacts and degraded quality. Recent diffusion models have shown promise for reconstructing high-fidelity images from undersampled data by learning powerful image priors; however, most existing approaches either (i) rely on unsupervised score functions without paired supervision or (ii) apply data consistency only as a post-processing step. In this work, we introduce a conditional denoising diffusion framework with iterative data-consistency correction, which differs from prior methods by embedding the measurement model directly into every reverse diffusion step and training the model on paired undersampled-ground truth data. This hybrid design bridges generative flexibility with explicit enforcement of MRI physics. Experiments on the fastMRI dataset demonstrate that our framework consistently outperforms recent state-of-the-art deep learning and diffusion-based methods in SSIM, PSNR, and LPIPS, with LPIPS capturing perceptual improvements more faithfully. These results demonstrate that integrating conditional supervision with iterative consistency updates yields substantial improvements in both pixel-level fidelity and perceptual realism, establishing a principled and practical advance toward robust, accelerated MRI reconstruction.

The numerical solution of partial differential equations (PDEs) is difficult, having led to a century of research so far. Recently, there have been pushes to build neural--numerical hybrid solvers, which piggy-backs the modern trend towards fully end-to-end learned systems. Most works so far can only generalize over a subset of properties to which a generic solver would be faced, including: resolution, topology, geometry, boundary conditions, domain discretization regularity, dimensionality, etc. In this work, we build a solver, satisfying these properties, where all the components are based on neural message passing, replacing all heuristically designed components in the computation graph with backprop-optimized neural function approximators. We show that neural message passing solvers representationally contain some classical methods, such as finite differences, finite volumes, and WENO schemes. In order to encourage stability in training autoregressive models, we put forward a method that is based on the principle of zero-stability, posing stability as a domain adaptation problem. We validate our method on various fluid-like flow problems, demonstrating fast, stable, and accurate performance across different domain topologies, equation parameters, discretizations, etc., in 1D and 2D.

Density functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power and theoretical methods. This paper introduces a novel, cloud-native application, Accelerated DFT, which offers an order of magnitude acceleration in DFT simulations. By integrating state-of-the-art cloud infrastructure and redesigning algorithms for graphic processing units (GPUs), Accelerated DFT achieves high-speed calculations without sacrificing accuracy. It provides an accessible and scalable solution for the increasing demands of DFT calculations in scientific communities. The implementation details, examples, and benchmark results illustrate how Accelerated DFT can significantly expedite scientific discovery across various domains.

We investigate the sets of joint probability distributions that maximize the average multi-information over a collection of margins. These functionals serve as proxies for maximizing the multi-information of a set of variables or the mutual information of two subsets of variables, at a lower computation and estimation complexity. We describe the maximizers and their relations to the maximizers of the multi-information and the mutual information.

The field of Automatic Machine Learning (AutoML) has recently attained impressive results, including the discovery of state-of-the-art machine learning solutions, such as neural image classifiers. This is often done by applying an evolutionary search method, which samples multiple candidate solutions from a large space and evaluates the quality of each candidate through a long training process. As a result, the search tends to be slow. In this paper, we show that large efficiency gains can be obtained by employing a fast unified functional hash, especially through the functional equivalence caching technique, which we also present. The central idea is to detect by hashing when the search method produces equivalent candidates, which occurs very frequently, and this way avoid their costly re-evaluation. Our hash is "functional" in that it identifies equivalent candidates even if they were represented or coded differently, and it is "unified" in that the same algorithm can hash arbitrary representations; e.g. compute graphs, imperative code, or lambda functions. As evidence, we show dramatic improvements on multiple AutoML domains, including neural architecture search and algorithm discovery. Finally, we consider the effect of hash collisions, evaluation noise, and search distribution through empirical analysis. Altogether, we hope this paper may serve as a guide to hashing techniques in AutoML.

We examine the connections between deterministic, complete, and general global optimisation of continuous functions and a general concept of regression from the perspective of constructive type theory via the concept of 'searchability'. We see how the property of convergence of global optimisation is a straightforward consequence of searchability. The abstract setting allows us to generalise searchability and continuity to higher-order functions, so that we can formulate novel convergence criteria for regression, derived from the convergence of global optimisation. All the theory and the motivating examples are fully formalised in the proof assistant Agda.

This paper studies the black-box optimization task which aims to find the maxima of a black-box function using a static set of its observed input-output pairs. This is often achieved via learning and optimizing a surrogate function with that offline data. Alternatively, it can also be framed as an inverse modeling task that maps a desired performance to potential input candidates that achieve it. Both approaches are constrained by the limited amount of offline data. To mitigate this limitation, we introduce a new perspective that casts offline optimization as a distributional translation task. This is formulated as learning a probabilistic bridge transforming an implicit distribution of low-value inputs (i.e., offline data) into another distribution of high-value inputs (i.e., solution candidates). Such probabilistic bridge can be learned using low- and high-value inputs sampled from synthetic functions that resemble the target function. These synthetic functions are constructed as the mean posterior of multiple Gaussian processes fitted with different parameterizations on the offline data, alleviating the data bottleneck. The proposed approach is evaluated on an extensive benchmark comprising most recent methods, demonstrating significant improvement and establishing a new state-of-the-art performance. Our code is publicly available at https://github.com/cuong-dm/ROOT.

Recent advancements in both representation learning and function learning have demonstrated substantial promise across diverse domains of artificial intelligence. However, the effective integration of these paradigms poses a significant challenge, particularly in cases where users must manually decide whether to apply a representation learning or function learning model based on dataset characteristics. To address this issue, we introduce MLP-KAN, a unified method designed to eliminate the need for manual model selection. By integrating Multi-Layer Perceptrons (MLPs) for representation learning and Kolmogorov-Arnold Networks (KANs) for function learning within a Mixture-of-Experts (MoE) architecture, MLP-KAN dynamically adapts to the specific characteristics of the task at hand, ensuring optimal performance. Embedded within a transformer-based framework, our work achieves remarkable results on four widely-used datasets across diverse domains. Extensive experimental evaluation demonstrates its superior versatility, delivering competitive performance across both deep representation and function learning tasks. These findings highlight the potential of MLP-KAN to simplify the model selection process, offering a comprehensive, adaptable solution across various domains. Our code and weights are available at https://github.com/DLYuanGod/MLP-KAN.

A major challenge of AI + Science lies in their inherent incompatibility: today's AI is primarily based on connectionism, while science depends on symbolism. To bridge the two worlds, we propose a framework to seamlessly synergize Kolmogorov-Arnold Networks (KANs) and science. The framework highlights KANs' usage for three aspects of scientific discovery: identifying relevant features, revealing modular structures, and discovering symbolic formulas. The synergy is bidirectional: science to KAN (incorporating scientific knowledge into KANs), and KAN to science (extracting scientific insights from KANs). We highlight major new functionalities in the pykan package: (1) MultKAN: KANs with multiplication nodes. (2) kanpiler: a KAN compiler that compiles symbolic formulas into KANs. (3) tree converter: convert KANs (or any neural networks) to tree graphs. Based on these tools, we demonstrate KANs' capability to discover various types of physical laws, including conserved quantities, Lagrangians, symmetries, and constitutive laws.

Large reasoning models (LRMs) have demonstrated strong performance in complex, multi-step reasoning tasks. Existing methods enhance LRMs by sequentially integrating external knowledge retrieval; models iteratively generate queries, retrieve external information, and progressively reason over this information. However, purely sequential querying increases inference latency and context length, diminishing coherence and potentially reducing accuracy. To address these limitations, we introduce HDS-QA (Hybrid Deep Search QA), a synthetic dataset automatically generated from Natural Questions, explicitly designed to train LRMs to distinguish parallelizable from sequential queries. HDS-QA comprises hybrid-hop questions that combine parallelizable independent subqueries (executable simultaneously) and sequentially dependent subqueries (requiring step-by-step resolution), along with synthetic reasoning-querying-retrieval paths involving parallel queries. We fine-tune an LRM using HDS-QA, naming the model HybridDeepSearcher, which outperforms state-of-the-art baselines across multiple benchmarks, notably achieving +15.9 and +11.5 F1 on FanOutQA and a subset of BrowseComp, respectively, both requiring comprehensive and exhaustive search. Experimental results highlight two key advantages: HybridDeepSearcher reaches comparable accuracy with fewer search turns, significantly reducing inference latency, and it effectively scales as more turns are permitted. These results demonstrate the efficiency, scalability, and effectiveness of explicitly training LRMs to leverage hybrid parallel and sequential querying.

The "theoretical limit of time-frequency resolution in Fourier analysis" is thought to originate in certain mathematical and/or physical limitations. This, however, is not true. The actual origin arises from the numerical (technical) method deployed to reduce computation time. In addition, there is a gap between the theoretical equation for Fourier analysis and its numerical implementation. Knowing the facts brings us practical benefits. In this case, these related to boundary conditions, and complex integrals. For example, replacing a Fourier integral with a complex integral brings a hybrid method for the Laplace and Fourier transforms, and reveals another perspective on time-frequency analysis. We present such a perspective here with a simple demonstrative analysis.

The theories of offline and online reinforcement learning, despite having evolved in parallel, have begun to show signs of the possibility for a unification, with algorithms and analysis techniques for one setting often having natural counterparts in the other. However, the notion of density ratio modeling, an emerging paradigm in offline RL, has been largely absent from online RL, perhaps for good reason: the very existence and boundedness of density ratios relies on access to an exploratory dataset with good coverage, but the core challenge in online RL is to collect such a dataset without having one to start. In this work we show -- perhaps surprisingly -- that density ratio-based algorithms have online counterparts. Assuming only the existence of an exploratory distribution with good coverage, a structural condition known as coverability (Xie et al., 2023), we give a new algorithm (GLOW) that uses density ratio realizability and value function realizability to perform sample-efficient online exploration. GLOW addresses unbounded density ratios via careful use of truncation, and combines this with optimism to guide exploration. GLOW is computationally inefficient; we complement it with a more efficient counterpart, HyGLOW, for the Hybrid RL setting (Song et al., 2022) wherein online RL is augmented with additional offline data. HyGLOW is derived as a special case of a more general meta-algorithm that provides a provable black-box reduction from hybrid RL to offline RL, which may be of independent interest.

A growing trend for value-based reinforcement learning (RL) algorithms is to capture more information than scalar value functions in the value network. One of the most well-known methods in this branch is distributional RL, which models return distribution instead of scalar value. In another line of work, hybrid reward architectures (HRA) in RL have studied to model source-specific value functions for each source of reward, which is also shown to be beneficial in performance. To fully inherit the benefits of distributional RL and hybrid reward architectures, we introduce Multi-Dimensional Distributional DQN (MD3QN), which extends distributional RL to model the joint return distribution from multiple reward sources. As a by-product of joint distribution modeling, MD3QN can capture not only the randomness in returns for each source of reward, but also the rich reward correlation between the randomness of different sources. We prove the convergence for the joint distributional Bellman operator and build our empirical algorithm by minimizing the Maximum Mean Discrepancy between joint return distribution and its Bellman target. In experiments, our method accurately models the joint return distribution in environments with richly correlated reward functions, and outperforms previous RL methods utilizing multi-dimensional reward functions in the control setting.

While enabling large language models to implement function calling (known as APIs) can greatly enhance the performance of LLMs, function calling is still a challenging task due to the complicated relations between different APIs, especially in a context-learning setting without fine-tuning. This paper proposes a simple yet controllable target-driven approach called Reverse Chain to empower LLMs with capabilities to use external APIs with only prompts. Given that most open-source LLMs have limited tool-use or tool-plan capabilities, LLMs in Reverse Chain are only employed to implement simple tasks, e.g., API selection and argument completion, and a generic rule is employed to implement a controllable multiple functions calling. In this generic rule, after selecting a final API to handle a given task via LLMs, we first ask LLMs to fill the required arguments from user query and context. Some missing arguments could be further completed by letting LLMs select another API based on API description before asking user. This process continues until a given task is completed. Extensive numerical experiments indicate an impressive capability of Reverse Chain on implementing multiple function calling. Interestingly enough, the experiments also reveal that tool-use capabilities of the existing LLMs, e.g., ChatGPT, can be greatly improved via Reverse Chain.

Modern neural networks rely on generic activation functions (ReLU, GELU, SiLU) that ignore the mathematical structure inherent in scientific data. We propose Neuro-Symbolic Activation Discovery, a framework that uses Genetic Programming to extract interpretable mathematical formulas from data and inject them as custom activation functions. Our key contribution is the discovery of a Geometric Transfer phenomenon: activation functions learned from particle physics data successfully generalize to ecological classification, outperforming standard activations (ReLU, GELU, SiLU) in both accuracy and parameter efficiency. On the Forest Cover dataset, our Hybrid Transfer model achieves 82.4% accuracy with only 5,825 parameters, compared to 83.4% accuracy requiring 31,801 parameters for a conventional heavy network -- a 5.5x parameter reduction with only 1% accuracy loss. We introduce a Parameter Efficiency Score (E_{param} = AUC / log_{10}(Params)) and demonstrate that lightweight hybrid architectures consistently achieve 18-21% higher efficiency than over-parameterized baselines. Crucially, we establish boundary conditions: while Physics to Ecology transfer succeeds (both involve continuous Euclidean measurements), Physics to Text transfer fails (discrete word frequencies require different mathematical structures). Our work opens pathways toward domain-specific activation libraries for efficient scientific machine learning.

In this work we take a Category Theoretic perspective on the relationship between probabilistic modeling and function approximation. We begin by defining two extensions of function composition to stochastic process subordination: one based on the co-Kleisli category under the comonad (Omega x -) and one based on the parameterization of a category with a Lawvere theory. We show how these extensions relate to the category Stoch and other Markov Categories. Next, we apply the Para construction to extend stochastic processes to parameterized statistical models and we define a way to compose the likelihood functions of these models. We conclude with a demonstration of how the Maximum Likelihood Estimation procedure defines an identity-on-objects functor from the category of statistical models to the category of Learners. Code to accompany this paper can be found at https://github.com/dshieble/Categorical_Stochastic_Processes_and_Likelihood

Predictive modeling on web-scale tabular data with billions of instances and hundreds of heterogeneous numerical features faces significant scalability challenges. These features exhibit anisotropy, heavy-tailed distributions, and non-stationarity, creating bottlenecks for models like Gradient Boosting Decision Trees and requiring laborious manual feature engineering. We introduce KMLP, a hybrid deep architecture integrating a shallow Kolmogorov-Arnold Network (KAN) front-end with a Gated Multilayer Perceptron (gMLP) backbone. The KAN front-end uses learnable activation functions to automatically model complex non-linear transformations for each feature, while the gMLP backbone captures high-order interactions. Experiments on public benchmarks and an industrial dataset with billions of samples show KMLP achieves state-of-the-art performance, with advantages over baselines like GBDTs increasing at larger scales, validating KMLP as a scalable deep learning paradigm for large-scale web tabular data.

Deploying Large Language Models (LLMs) on resource-constrained edge devices faces critical bottlenecks in memory bandwidth and power consumption. While ternary quantization (e.g., BitNet b1.58) significantly reduces model size, its direct deployment on general-purpose hardware is hindered by workload imbalance, bandwidth-bound decoding, and strict data dependencies. To address these challenges, we propose VitaLLM, a hardware-software co-designed accelerator tailored for efficient ternary LLM inference. We introduce a heterogeneous Dual-Core Compute Strategy that synergizes specialized TINT-Cores for massive ternary projections with a unified BoothFlex-Core for mixed-precision attention, ensuring high utilization across both compute-bound prefill and bandwidth-bound decode stages. Furthermore, we develop a Leading One Prediction (LOP) mechanism to prune redundant Key-Value (KV) cache fetches and a Dependency-Aware Scheduling framework to hide the latency of nonlinear operations. Implemented in TSMC 16nm technology, VitaLLM achieves a decoding throughput of 70.70 tokens/s within an ultra-compact area of 0.223 mm^2 and a power consumption of 65.97 mW. The design delivers a superior Figure of Merit (FOM) of 17.4 TOPS/mm^2/W, significantly outperforming state-of-the-art accelerators. Finally, we explore an extended bit-serial design (BoothFlex-BS) to demonstrate the architecture's adaptability for precision-agile inference.

Two widely adopted techniques for LLM inference serving systems today are hybrid batching and disaggregated serving. A hybrid batch combines prefill and decode tokens of different requests in the same batch to improve resource utilization and throughput at the cost of increased latency per token. In contrast, disaggregated serving decouples compute-bound prefill and bandwidth-bound decode phases to optimize for service level objectives (SLOs) at the cost of resource under-utilization and KV-cache transfer overheads. To address the limitations of these techniques, we propose RAPID-Serve: a technique to concurrently execute prefill and decode on the same GPU(s) to meet latency SLOs while maintaining high throughput and efficient resource utilization. Furthermore, we propose Adaptive Resource Management for runtime compute resource allocation, optionally leveraging CU masking (a fine-grained Compute Unit partitioning feature on AMD InstinctTM GPUs). RAPID-Serve provides up to 4.1x (average 1.7x) unconstrained throughput improvement and 32x and higher (average 4.9x) throughput improvement under SLO constraints, showing it as an effective strategy compared to the state-of-the-art approaches, particularly in resource-constrained environments.

Bayes' rule tells us how to invert a causal process in order to update our beliefs in light of new evidence. If the process is believed to have a complex compositional structure, we may observe that the inversion of the whole can be computed piecewise in terms of the component processes. We study the structure of this compositional rule, noting that it relates to the lens pattern in functional programming. Working in a suitably general axiomatic presentation of a category of Markov kernels, we see how we can think of Bayesian inversion as a particular instance of a state-dependent morphism in a fibred category. We discuss the compositional nature of this, formulated as a functor on the underlying category and explore how this can used for a more type-driven approach to statistical inference.

Large language models (LLMs) enhanced with retrieval augmentation has shown great performance in many applications. However, the computational demands for these models pose a challenge when applying them to real-time tasks, such as composition assistance. To address this, we propose Hybrid Retrieval-Augmented Composition Assistance (Hybrid-RACA), a novel system for real-time text prediction that efficiently combines a cloud-based LLM with a smaller client-side model through retrieval augmented memory. This integration enables the client model to generate better responses, benefiting from the LLM's capabilities and cloud-based data. Meanwhile, via a novel asynchronous memory update mechanism, the client model can deliver real-time completions to user inputs without the need to wait for responses from the cloud. Our experiments on five datasets demonstrate that Hybrid-RACA offers strong performance while maintaining low latency.

Optimization problems with nonlinear cost functions and combinatorial constraints appear in many real-world applications but remain challenging to solve efficiently compared to their linear counterparts. To bridge this gap, we propose SurCo that learns linear text{Sur}rogate costs which can be used in existing text{Co}mbinatorial solvers to output good solutions to the original nonlinear combinatorial optimization problem. The surrogate costs are learned end-to-end with nonlinear loss by differentiating through the linear surrogate solver, combining the flexibility of gradient-based methods with the structure of linear combinatorial optimization. We propose three SurCo variants: SurCo-zero for individual nonlinear problems, SurCo-prior for problem distributions, and SurCo-hybrid to combine both distribution and problem-specific information. We give theoretical intuition motivating SurCo, and evaluate it empirically. Experiments show that SurCo finds better solutions faster than state-of-the-art and domain expert approaches in real-world optimization problems such as embedding table sharding, inverse photonic design, and nonlinear route planning.

We introduce ReMatching, a novel shape correspondence solution based on the functional maps framework. Our method, by exploiting a new and appropriate re-meshing paradigm, can target shape-matching tasks even on meshes counting millions of vertices, where the original functional maps does not apply or requires a massive computational cost. The core of our procedure is a time-efficient remeshing algorithm which constructs a low-resolution geometry while acting conservatively on the original topology and metric. These properties allow translating the functional maps optimization problem on the resulting low-resolution representation, thus enabling efficient computation of correspondences with functional map approaches. Finally, we propose an efficient technique for extending the estimated correspondence to the original meshes. We show that our method is more efficient and effective through quantitative and qualitative comparisons, outperforming state-of-the-art pipelines in quality and computational cost.

We consider the problem of approximating a function from L^2 by an element of a given m-dimensional space V_m, associated with some feature map varphi, using evaluations of the function at random points x_1,dots,x_n. After recalling some results on optimal weighted least-squares using independent and identically distributed points, we consider weighted least-squares using projection determinantal point processes (DPP) or volume sampling. These distributions introduce dependence between the points that promotes diversity in the selected features varphi(x_i). We first provide a generalized version of volume-rescaled sampling yielding quasi-optimality results in expectation with a number of samples n = O(mlog(m)), that means that the expected L^2 error is bounded by a constant times the best approximation error in L^2. Also, further assuming that the function is in some normed vector space H continuously embedded in L^2, we further prove that the approximation is almost surely bounded by the best approximation error measured in the H-norm. This includes the cases of functions from L^infty or reproducing kernel Hilbert spaces. Finally, we present an alternative strategy consisting in using independent repetitions of projection DPP (or volume sampling), yielding similar error bounds as with i.i.d. or volume sampling, but in practice with a much lower number of samples. Numerical experiments illustrate the performance of the different strategies.

Software testing and verification are critical for ensuring the reliability and security of modern software systems. Traditionally, formal verification techniques, such as model checking and theorem proving, have provided rigorous frameworks for detecting bugs and vulnerabilities. However, these methods often face scalability challenges when applied to complex, real-world programs. Recently, the advent of Large Language Models (LLMs) has introduced a new paradigm for software analysis, leveraging their ability to understand insecure coding practices. Although LLMs demonstrate promising capabilities in tasks such as bug prediction and invariant generation, they lack the formal guarantees of classical methods. This paper presents a comprehensive study of state-of-the-art software testing and verification, focusing on three key approaches: classical formal methods, LLM-based analysis, and emerging hybrid techniques, which combine their strengths. We explore each approach's strengths, limitations, and practical applications, highlighting the potential of hybrid systems to address the weaknesses of standalone methods. We analyze whether integrating formal rigor with LLM-driven insights can enhance the effectiveness and scalability of software verification, exploring their viability as a pathway toward more robust and adaptive testing frameworks.

The reverse derivative is a fundamental operation in machine learning and automatic differentiation. This paper gives a direct axiomatization of a category with a reverse derivative operation, in a similar style to that given by Cartesian differential categories for a forward derivative. Intriguingly, a category with a reverse derivative also has a forward derivative, but the converse is not true. In fact, we show explicitly what a forward derivative is missing: a reverse derivative is equivalent to a forward derivative with a dagger structure on its subcategory of linear maps. Furthermore, we show that these linear maps form an additively enriched category with dagger biproducts.

It is well-known that inverse dynamics models can improve tracking performance in robot control. These models need to precisely capture the robot dynamics, which consist of well-understood components, e.g., rigid body dynamics, and effects that remain challenging to capture, e.g., stick-slip friction and mechanical flexibilities. Such effects exhibit hysteresis and partial observability, rendering them, particularly challenging to model. Hence, hybrid models, which combine a physical prior with data-driven approaches are especially well-suited in this setting. We present a novel hybrid model formulation that enables us to identify fully physically consistent inertial parameters of a rigid body dynamics model which is paired with a recurrent neural network architecture, allowing us to capture unmodeled partially observable effects using the network memory. We compare our approach against state-of-the-art inverse dynamics models on a 7 degree of freedom manipulator. Using data sets obtained through an optimal experiment design approach, we study the accuracy of offline torque prediction and generalization capabilities of joint learning methods. In control experiments on the real system, we evaluate the model as a feed-forward term for impedance control and show the feedback gains can be drastically reduced to achieve a given tracking accuracy.

Single-atom catalysts (SACs) have emerged as frontiers for catalyzing chemical reactions, yet the diverse combinations of active elements and support materials, the nature of coordination environments, elude traditional methodologies in searching optimal SAC systems with superior catalytic performance. Herein, by integrating multi-branch Convolutional Neural Network (CNN) analysis models to hybrid descriptor based activity volcano plot, 2D SAC system composed of diverse metallic single atoms anchored on six type of 2D supports, including graphitic carbon nitride, nitrogen-doped graphene, graphene with dual-vacancy, black phosphorous, boron nitride, and C2N, are screened for efficient CO2RR. Starting from establishing a correlation map between the adsorption energies of intermediates and diverse electronic and elementary descriptors, sole singular descriptor lost magic to predict catalytic activity. Deep learning method utilizing multi-branch CNN model therefore was employed, using 2D electronic density of states as input to predict adsorption energies. Hybrid-descriptor enveloping both C- and O-types of CO2RR intermediates was introduced to construct volcano plots and limiting potential periodic table, aiming for intuitive screening of catalyst candidates for efficient CO2 reduction to CH4. The eDOS occlusion experiments were performed to unravel individual orbital contribution to adsorption energy. To explore the electronic scale principle governing practical engineering catalytic CO2RR activity, orbitalwise eDOS shifting experiments based on CNN model were employed. The study involves examining the adsorption energy and, consequently, catalytic activities while varying supported single atoms. This work offers a tangible framework to inform both theoretical screening and experimental synthesis, thereby paving the way for systematically designing efficient SACs.

We describe a family of architectures to support transductive inference by allowing memory to grow to a finite but a-priori unknown bound while making efficient use of finite resources for inference. Current architectures use such resources to represent data either eidetically over a finite span ("context" in Transformers), or fading over an infinite span (in State Space Models, or SSMs). Recent hybrid architectures have combined eidetic and fading memory, but with limitations that do not allow the designer or the learning process to seamlessly modulate the two, nor to extend the eidetic memory span. We leverage ideas from Stochastic Realization Theory to develop a class of models called B'MOJO to seamlessly combine eidetic and fading memory within an elementary composable module. The overall architecture can be used to implement models that can access short-term eidetic memory "in-context," permanent structural memory "in-weights," fading memory "in-state," and long-term eidetic memory "in-storage" by natively incorporating retrieval from an asynchronously updated memory. We show that Transformers, existing SSMs such as Mamba, and hybrid architectures such as Jamba are special cases of B'MOJO and describe a basic implementation, to be open sourced, that can be stacked and scaled efficiently in hardware. We test B'MOJO on transductive inference tasks, such as associative recall, where it outperforms existing SSMs and Hybrid models; as a baseline, we test ordinary language modeling where B'MOJO achieves perplexity comparable to similarly-sized Transformers and SSMs up to 1.4B parameters, while being up to 10% faster to train. Finally, we show that B'MOJO's ability to modulate eidetic and fading memory results in better inference on longer sequences tested up to 32K tokens, four-fold the length of the longest sequences seen during training.

In this work, we consider the problem of deriving and incorporating accurate dynamic models for model predictive control (MPC) with an application to quadrotor control. MPC relies on precise dynamic models to achieve the desired closed-loop performance. However, the presence of uncertainties in complex systems and the environments they operate in poses a challenge in obtaining sufficiently accurate representations of the system dynamics. In this work, we make use of a deep learning tool, knowledge-based neural ordinary differential equations (KNODE), to augment a model obtained from first principles. The resulting hybrid model encompasses both a nominal first-principle model and a neural network learnt from simulated or real-world experimental data. Using a quadrotor, we benchmark our hybrid model against a state-of-the-art Gaussian Process (GP) model and show that the hybrid model provides more accurate predictions of the quadrotor dynamics and is able to generalize beyond the training data. To improve closed-loop performance, the hybrid model is integrated into a novel MPC framework, known as KNODE-MPC. Results show that the integrated framework achieves 60.2% improvement in simulations and more than 21% in physical experiments, in terms of trajectory tracking performance.

Multimodal encoders have pushed the boundaries of visual document retrieval, matching textual query tokens directly to image patches and achieving state-of-the-art performance on public benchmarks. Recent models relying on this paradigm have massively scaled the sizes of their query and document representations, presenting obstacles to deployment and scalability in real-world pipelines. Furthermore, purely vision-centric approaches may be constrained by the inherent modality gap still exhibited by modern vision-language models. In this work, we connect these challenges to the paradigm of hybrid retrieval, investigating whether a lightweight dense text retriever can enhance a stronger vision-centric model. Existing hybrid methods, which rely on coarse-grained fusion of ranks or scores, fail to exploit the rich interactions within each model's representation space. To address this, we introduce Guided Query Refinement (GQR), a novel test-time optimization method that refines a primary retriever's query embedding using guidance from a complementary retriever's scores. Through extensive experiments on visual document retrieval benchmarks, we demonstrate that GQR allows vision-centric models to match the performance of models with significantly larger representations, while being up to 14x faster and requiring 54x less memory. Our findings show that GQR effectively pushes the Pareto frontier for performance and efficiency in multimodal retrieval. We release our code at https://github.com/IBM/test-time-hybrid-retrieval

Neural networks are famously nonlinear. However, linearity is defined relative to a pair of vector spaces, f:XtoY. Is it possible to identify a pair of non-standard vector spaces for which a conventionally nonlinear function is, in fact, linear? This paper introduces a method that makes such vector spaces explicit by construction. We find that if we sandwich a linear operator A between two invertible neural networks, f(x)=g_y^{-1}(A g_x(x)), then the corresponding vector spaces X and Y are induced by newly defined addition and scaling actions derived from g_x and g_y. We term this kind of architecture a Linearizer. This framework makes the entire arsenal of linear algebra, including SVD, pseudo-inverse, orthogonal projection and more, applicable to nonlinear mappings. Furthermore, we show that the composition of two Linearizers that share a neural network is also a Linearizer. We leverage this property and demonstrate that training diffusion models using our architecture makes the hundreds of sampling steps collapse into a single step. We further utilize our framework to enforce idempotency (i.e. f(f(x))=f(x)) on networks leading to a globally projective generative model and to demonstrate modular style transfer.

This paper presents a novel hybrid representation learning framework for streaming data, where an image frame in a video is modeled by an ensemble of two distinct deep neural networks; one is a low-bit quantized network and the other is a lightweight full-precision network. The former learns coarse primary information with low cost while the latter conveys residual information for high fidelity to original representations. The proposed parallel architecture is effective to maintain complementary information since fixed-point arithmetic can be utilized in the quantized network and the lightweight model provides precise representations given by a compact channel-pruned network. We incorporate the hybrid representation technique into an online visual tracking task, where deep neural networks need to handle temporal variations of target appearances in real-time. Compared to the state-of-the-art real-time trackers based on conventional deep neural networks, our tracking algorithm demonstrates competitive accuracy on the standard benchmarks with a small fraction of computational cost and memory footprint.

Transformers have become the cornerstone of modern large-scale language models; however, their dependence on softmax attention poses a major computational bottleneck, particularly in long-context settings. In this work, rather than following prevalent approaches such as linear attention (or SSMs) and local attention, we introduce an intermediate design called \rat between recurrence and attention mechanisms. It partitions the input into chunks, applies a simple linear recurrence within each chunk to capture local dependencies, and then performs softmax attention across chunks to model long-range interactions. By adjusting the size of the chunk, \rat enables flexible trade-offs, combining the strengths of RNN and attention. Empirically, with a chunk size of 16, the \rat layer achieves a \(7\times\) improvement in training speed with 100K token sequences and \(9\times\) in generation at 4K sequence length, while maintaining similar or sometimes even better accuracy compared to standard attention. We demonstrate this by training 1.3B parameter models from scratch and performing large-scale evaluations, including short- and long-context benchmarks, as well as supervised fine-tuning~(SFT). We further propose a hybrid architecture that interleaves \rat with local attention. By combining efficient long-range modeling with strong local interactions, this hybrid design not only improves inference speed and reduces cache memory usage compared to attention, but also consistently enhances performance, for example, achieving an average 1 point gain in commonsense reasoning tasks, up to 4 points on code tasks, and a 1 point Rouge-L increase in a summarization SFT task. Code is available at https://github.com/CLAIRE-Labo/RAT