| --- |
| language: |
| - zh |
| - en |
| pretty_name: MATTER-604 Public Questions |
| license: apache-2.0 |
| size_categories: |
| - n<1K |
| task_categories: |
| - question-answering |
| tags: |
| - materials-science |
| - agent |
| - benchmark |
| - hidden-test |
| configs: |
| - config_name: default |
| data_files: |
| - split: test |
| path: data/test.jsonl |
| --- |
| |
| # MATTER-604 Public Questions |
|
|
| MATTER-604 evaluates materials-science Agents on structure construction and |
| retrieval, scientific analysis, workflow orchestration, input generation, |
| data diagnosis, execution contracts, batch processing, and safety refusal. |
|
|
| This repository contains the 604 public task prompts and declared input |
| fixtures. It intentionally does **not** contain per-task reference answers, |
| checklists, Gold thresholds, or the private evaluator. Submit answers and task |
| artifacts through the benchmark evaluation service. |
|
|
| ## Repository contents |
|
|
| ```text |
| MATTER-604/ |
| ├── README.md |
| ├── EVALUATION_GUIDE.md |
| ├── LICENSE |
| ├── data/ |
| │ └── test.jsonl |
| ├── fixtures/ |
| ├── manifest.json |
| ├── private_eval_commitment.json |
| ├── submission.schema.json |
| └── .gitattributes |
| ``` |
|
|
| | Path | Description | |
| |---|---| |
| | `README.md` | Dataset Card: scientific scope, task distribution, runtime requirements, scoring summary, and release boundaries. | |
| | `EVALUATION_GUIDE.md` | Provider-neutral instructions for preparing one-task workspaces, invoking an Agent, recording traces and artifacts, and producing schema-valid submissions. | |
| | `LICENSE` | Apache-2.0 license for MATTER-owned content. It does not license excluded VASP POTCAR files or third-party PDFs. | |
| | `data/test.jsonl` | The 604 evaluation tasks, one JSON object per line. Each record contains only `task_id`, `capability`, `domain`, `prompt`, `tags`, and `data_files`. | |
| | `fixtures/` | 238 redistributable task inputs declared by 147 tasks, including crystal structures, simulation inputs, spectra, electrochemical data, tabular data, and small model/test files. | |
| | `manifest.json` | Machine-readable release identity: task count, task-ID hash, fixture counts, hidden fields, missing-input status, license, and closed-source-runtime exclusion. | |
| | `private_eval_commitment.json` | A whole-tree SHA-256 commitment to the canonical 604-task private evaluator. It identifies the scoring version without exposing answers or file-level hashes. | |
| | `submission.schema.json` | JSON Schema for third-party submissions: final answer, artifact paths and hashes, optional trace path, and Agent/model/prompt metadata. | |
| | `.gitattributes` | Hugging Face repository transport metadata added by the Hub; it is not part of the scientific benchmark content. | |
|
|
| The 147 tasks with declared inputs contain 254 file references to 244 unique |
| logical paths. Of these, 238 files are bundled under `fixtures/`; six restricted |
| inputs are represented only by their identity, SHA-256, size, restriction reason, |
| source, and lawful acquisition instructions. |
|
|
| To run an Agent on the benchmark, follow [`EVALUATION_GUIDE.md`](EVALUATION_GUIDE.md). |
|
|
| ## Capability distribution |
|
|
| The capability label describes the main research action being evaluated. A task |
| can exercise supporting skills in addition to its primary label. |
|
|
| | Capability | Tasks | Share | What is evaluated | |
| |---|---:|---:|---| |
| | `input_generation` | 164 | 27.2% | Producing scientifically consistent inputs for codes such as VASP, ABACUS, CP2K, LAMMPS, GROMACS, ORCA, DP-GEN, and GPUMD. | |
| | `workflow_orchestration` | 138 | 22.8% | Organizing multi-step modelling or calculation workflows, remote jobs, state transitions, recovery, and result collection. | |
| | `scientific_analysis` | 95 | 15.7% | Extracting and interpreting materials properties from structures, energies, spectra, trajectories, electrochemical data, and other scientific outputs. | |
| | `structure_construction` | 84 | 13.9% | Building chemically and crystallographically meaningful bulk, molecular, surface, interface, defect, and other atomistic models. | |
| | `structure_retrieval` | 49 | 8.1% | Finding, selecting, converting, and validating material or molecular structures from databases and supplied sources. | |
| | `execution_contract` | 46 | 7.6% | Respecting requested methods and constraints, checking feasibility, handling infrastructure limitations, and avoiding silent substitutions or unsupported claims. | |
| | `data_diagnosis` | 18 | 3.0% | Identifying malformed inputs, inconsistent metadata, convergence failures, corrupted outputs, and scientifically invalid intermediate states. | |
| | `safety_refusal` | 6 | 1.0% | Refusing unsafe, unauthorized, deceptive, or scientifically unjustified operations while explaining the boundary. | |
| | `batch_processing` | 4 | 0.7% | Managing related task sets, controlled parameter sweeps, consistent batch inputs, and batch-level failure recovery. | |
| | **Total** | **604** | **100%** | | |
|
|
| ## Domain distribution |
|
|
| The domain label identifies the main materials context. `agnostic` covers |
| cross-domain scientific-software and research-operation tasks rather than a |
| separate material class. |
|
|
| | Domain | Tasks | Share | Scope | |
| |---|---:|---:|---| |
| | `agnostic` | 467 | 77.3% | General atomistic modelling, electronic-structure, molecular simulation, data analysis, scientific software, and platform operations. | |
| | `battery` | 59 | 9.8% | Electrodes, electrolytes, ion transport, cycling data, interphases, and battery-oriented simulations. | |
| | `semiconductor` | 27 | 4.5% | Electronic structure, dielectric response, defects, band properties, and semiconductor materials. | |
| | `catalysis` | 19 | 3.1% | Surfaces, adsorption, reaction energetics, electrocatalysis, and catalytic screening. | |
| | `polymer` | 19 | 3.1% | Polymer and molecular materials, force fields, conformations, membranes, and polymer simulations. | |
| | `alloy` | 13 | 2.2% | Alloy structures, ordering, solid solutions, magnetic states, and alloy-property workflows. | |
| | **Total** | **604** | **100%** | | |
|
|
| ## Splits |
|
|
| `data/test.jsonl` contains the 604 evaluation questions. The test labels are |
| private. `fixtures/` contains only local files explicitly declared by a task's |
| `data_files` field. |
|
|
| Six declared inputs are not copied into this repository: two VASP POTCAR files |
| and four third-party publisher PDFs. Their records use |
| `distribution=restricted` and provide the exact SHA-256 plus lawful acquisition |
| instructions. A runner must provision those files outside the dataset repo and |
| verify their hashes before starting the affected task. |
|
|
| ## Scoring method |
|
|
| Each private checklist item receives a binary pass/fail verdict and an optional |
| weight. Within each active axis: |
|
|
| `axis_score = sum(pass_i * item_weight_i) / sum(item_weight_i)` |
|
|
| The overall score is the weighted mean of active correctness, grounding, and |
| efficiency axes. Exact per-task criteria, expected values, tolerances, and |
| Gold files remain private to prevent direct answer lookup. |
|
|
| ## Intended use and contamination policy |
|
|
| Use this dataset for evaluation, not training or answer distillation. Public |
| availability cannot technically prevent training; benchmark users should |
| disclose any exposure to MATTER questions or model answers. The official score |
| is produced only by the versioned private evaluator identified in |
| `private_eval_commitment.json`. |
|
|
| ## Runtime |
|
|
| The closed-source MatMaster image is not distributed. Third-party Agents may |
| use their own runtime as long as they receive only the public task package and |
| return the documented answer/artifact bundle. |
|
|
| ### Bohr CLI |
|
|
| Of the 604 tasks, 53 are tagged `bohr-cli`. A complete run must provide an |
| authenticated real `bohr` executable for those tasks and retain the audited |
| `bohr_cli_receipts.jsonl` produced during solving. The other 551 tasks do not |
| have a benchmark-wide mandatory Bohr CLI dependency, although Bohrium can be |
| used as an optional remote-compute route when the task contract permits it. |
|
|
| The published three-Agent runs used Node.js 22 and Bohr CLI 2.5.17. Reproduce |
| that environment with: |
|
|
| ```bash |
| npm install -g @dptech-corp/bohr-cli@2.5.17 |
| bohr version -o json |
| ``` |
|
|
| An unpinned `npm install -g @dptech-corp/bohr-cli` follows npm `latest` and must |
| be reported as a different runtime if its version differs. The devshell scoring |
| path does not call Bohrium again; it consumes receipts and retained tool events |
| from the solve. Installing the CLI after a run cannot reconstruct missing |
| execution evidence. The included external baseline scorer does not by itself |
| load the process-level receipt file or reproduce the same global Bohr execution |
| gate, so it is not a drop-in equivalent for the 53-task Bohr slice. A third-party |
| adapter must preserve and ingest equivalent receipt evidence. Keep the |
| authentication cache and access key outside Agent outputs. |
|
|
| ## License |
|
|
| MATTER-owned benchmark content in this repository is released under |
| Apache-2.0. Restricted VASP POTCAR files and third-party publisher PDFs are not |
| included and are not covered by this repository's Apache-2.0 license. |
|
|
