arXiv subjects

Jiahui Shi

Publications and source records attributed to Jiahui Shi.

3 recordsLinked to original sources

arXiv2026

Library Reachability in LSR-Synth: How Anti-Memorization Design Changes the Measurement of Symbolic Discovery

Existing benchmarks for scientific equation discovery are largely composed of well-known equations available in the public domain, making it difficult to determine whether a model is discovering laws from data or merely recalling answers from its training corpus. LSR-Synth mitigates this problem by introducing novel synthetic terms into established scientific mechanisms and filtering the resulting tasks for novelty, solvability, and scientific plausibility. This paper examines a narrower measurement question: can these tasks further distinguish scientific priors supplied by language models from conventional operator search that does not access task semantics? We construct a semantics-free baseline using a fixed vocabulary with publicly documented provenance, and assess the role of candidate coverage through semantic blinding, library weakening, and matched operator-family knockouts. Under the current task snapshot, search budget, and scoring protocol, the fixed vocabulary already covers most tasks, while language-model-generated candidates rarely expand the set of solvable instances. Their marginal contribution becomes substantial only when vocabulary coverage is selectively disrupted. Strict out-of-distribution evaluation lowers the absolute success rates of all methods but does not alter this relationship. These findings neither invalidate LSR-Synth's controls against memorization of complete formulas nor imply that language-model priors are generally unhelpful. Rather, they support a more limited conclusion: most current tasks remain suitable for evaluating the fitting and recombination of previously unseen expressions, but are insufficient on their own to identify contributions from priors beyond a fixed search space.

cs.AI↗

arXiv2026

MatMind: A Structure-Activity Knowledge-Driven Generative Foundation Model for Materials Science

Progress in AI-driven crystal materials science has so far been carried by narrow architectures purpose-built for individual tasks -- graph neural networks for property prediction, diffusion and flow-matching models for crystal generation -- each excelling within its niche yet unable to act as a shared backbone across the full spectrum of materials problems. Generative large language models offer a fundamentally different paradigm, in which structural representation, quantitative prediction, and structure-activity reasoning can be unified within one model, but the materials community has yet to see this paradigm realized at a level competitive with established narrow specialists. Here we present MatMind, a generative foundation model purpose-built for crystal materials science under this paradigm, developed through the coordinated activation of structure-activity knowledge and physics-informed feedback within a progressive training framework -- combining structure-activity knowledge injection, a dual-head architecture that jointly trains language reasoning and numerical regression in a shared representation space, and multi-objective physics-informed reinforcement learning over stability, novelty, and structural diversity. Across three task families, MatMind attains the lowest mean absolute error on energy above hull, bulk modulus, and band gap -- surpassing graph neural network predictors purpose-built for these tasks -- reaches an S.U.N. rate of 65.3% on unconditional crystal generation, and achieves a comparable multiplicative improvement on magnetization-density-conditioned generation, where only 21 positive samples exist within over 600000 training entries. By matching or surpassing narrow specialists on their own ground while operating within a single unified model, MatMind shows that the LLM-based paradigm can serve as a viable backbone for crystal materials science going forward.

cond-mat.mtrl-sci↗

arXiv2025

S1-MatAgent: A planner driven multi-agent system for material discovery

The discovery of high-performance materials is crucial for technological advancement. Inverse design using multi-agent systems (MAS) shows great potential for new material discovery. However, current MAS for materials research rely on predefined configurations and tools, limiting their adaptability and scalability. To address these limitations, we developed a planner driven multi-agent system (S1-MatAgent) which adopts a Planner-Executor architecture. Planner automatically decomposes complex materials design tasks, dynamically configures various tools to generate dedicated Executor agents for each subtask, significantly reducing reliance on manual workflow construction and specialized configuration. Applied to high-entropy alloy catalysts for hydrogen evolution reactions in alkaline conditions, S1-MatAgent completed full-cycle closed-loop design from literature analysis and composition recommendation to performance optimization and experimental validation. To tackle the deviations between designed materials and target, as well as high experimental verification costs, S1-MatAgent employs a novel composition optimization algorithm based on gradients of machine learning interatomic potential, achieving 27.7 % improvement in material performance. S1-MatAgent designed 13 high-performance catalysts from 20 million candidates, with Ni4Co4Cu1Mo3Ru4 exhibiting an overpotential of 18.6 mV at 10 mA cm-2 and maintaining 97.5 % activity after 500 hours at 500 mA cm-2. The universal MAS framework offers a universal and scalable solution for material discovery, significantly improving design efficiency and adaptability.

cond-mat.mtrl-sci↗