Abstract: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.
Abstract: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.