Mat-Pref: Verifiable-Reward Training Improves Compositional Reasoning in Inorganic Materials
Authors: Sarrah R. Mikhail Leung, Taehan Kim, Jeongbin Park
Organizations: University of California, Berkeley · 2Machine Learning at Berkeley · University of Michigan
Abstract
Reinforcement learning from verifiable rewards (RLVR) has driven rapid progress in mathematical and code reasoning, but when extended to science, existing benchmarks do not decompose what generalizes: do gains reflect structural transfer, property transfer, or memorization? We introduce Mat-Pref, a benchmark of 10,837 ionic-substitution questions across 11 inorganic structure families, grounded in density functional theory calculations from the Materials Project, with three evaluation splits that isolate in-distribution performance, generalization to entirely held-out structure families, and cross-property transfer: applying band-gap reasoning to hosts seen during training only through formation-energy supervision. Four zero-shot frontier models (70-671B parameters) remain in the 33-54% range on every split, confirming that scale alone does not resolve the compositional chemical reasoning this task demands. A two-stage pipeline of supervised fine-tuning followed by Group Relative Policy Optimization (GRPO) lifts Qwen3-8B to 65.2% in-distribution and 71.6% on held-out families, exceeding zero-shot Qwen3-235B by over 20 percentage points on both structural-generalization splits. Self-consistency sampling shows that the SFT policy can already produce correct answers but cannot reliably surface them as the modal response; GRPO reshapes the distribution so that correct answers become modal rather than merely reachable, and this sharper commitment is visible mechanistically: logit lens analysis reveals a ∼20pp advantage in answer crystallization at the critical decision layer. We formalize this observation as a distractor-permutation consistency metric under which GRPO narrows the gap between lenient scoring (at least one permutation correct) and strict scoring (all permutations correct) from 24.0 to 14.3 percentage points.
As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and application-driven nature. However, existing materials benchmarks mainly focus on property prediction, knowledge QA, or characterization understanding, leaving the broader reasoning process from materials knowledge to application underexplored. To fill this gap, we present OmniMatBench, a human-calibrated multimodal reasoning benchmark for materials science. OmniMatBench contains 3,171 expert-curated QA and calculation problems across 19 materials-science subfields, spanning fundamental materials knowledge, structural and engineering materials, materials processing and manufacturing, and functional and applied materials. We evaluate 13 open-source and closed-source MLLMs and find that the best model achieves only a 0.372 overall score, revealing a substantial gap in current materials-science reasoning. Further analysis shows strong variation across subfields, fixed reasoning heuristics, uneven materials knowledge, and limited high-level knowledge application under formula-, retrieval-, and code-assisted settings. OmniMatBench provides crucial insights into the capabilities and limitations of current MLLMs and establishes a foundation for reliable AI assistants in materials-science research.
Reinforcement learning with verifiable rewards (RLVR) optimizes LLMs using sparse verifiable final-answer rewards. This sparse anchor reliably verifies whether a trajectory succeeds but provides no direct feedback on the reasoning path that produced it. Before success, prerequisite progress on hard problems receives no reward signal; after success, outcome rewards cannot distinguish well-organized correct trajectories from redundant or locally flawed ones. We introduce SCOPE-RL (Scaffolded Chain Optimization with Process Efficiency), a two-stage framework that densifies this anchor while retaining the GRPO update: Adaptive Scaffolded RL adds prefix-decomposed verifiable rewards on answer-hidden sub-question chains before success, and Quality-Aware Process RL applies correctness-gated process-shape rewards to refine correct trajectories after success. An expert-validated Step-Quality Evaluation Protocol evaluates useful-step density, error localization, and token efficiency beyond final-answer accuracy. On Qwen3-8B-Instruct trained on DAPO-Math and Big-Math, SCOPE-RL improves average accuracy by up to 11.2 pp and reduces reasoning tokens by up to 27.1% over outcome-only GRPO; the gains hold under GSPO and on Qwen3-0.6B-Instruct, indicating that reward-signal densification is complementary to policy-update-level RLVR advances. Code and data are available at https://github.com/tokencraft-lab/SCOPE-RL.
Accelerating materials discovery requires AI systems that can generate scientifically valid hypotheses through multi-step, domain-grounded reasoning. Standard large language models often produce fluent but weakly traceable responses to open-ended materials design problems, making it difficult to determine whether final answers are supported by coherent intermediate reasoning. We develop Graph-PRefLexOR, a family of graph-native reasoning models fine-tuned with Group Relative Policy Optimization (GRPO) to organize reasoning into explicit phases for mechanism exploration, graph construction, pattern extraction, and hypothesis synthesis. This design links neural language generation with symbolic relational structure, enabling causal connections to be constructed, inspected, and reused. On 100 open-ended questions from materials science and mechanics literature, Graph-PRefLexOR achieves 40-65% improvements over corresponding base models, with the largest gains in reasoning traceability. Embedding analyses show broader semantic exploration and approximately 2-3 times greater semantic diversity than baselines. Semantic backtracking and layer-wise hidden-state analyses further show stronger alignment between structured reasoning and final answers. Finally, test-time graph expansion reveals that additional compute primarily increases long-range conceptual recombination within a bounded semantic space, rather than simply expanding semantic coverage. These results establish graph-native reinforcement learning as a pathway toward interpretable AI systems for scientific hypothesis generation in materials design and other scientific applications.