Paulette Clancy

Mila AI4Science, Alex Hernandez-Garcia, Alexandre Duval et al.

The discovery of novel solid-state materials, such as electrocatalysts, super-ionic conductors, or photovoltaic materials, plays a critical role in addressing various global challenges. It has, for instance, the potential to significantly improve the efficiency of renewable energy production and storage, thereby making substantial contributions to climate crisis mitigation strategies. In this paper, we introduce Crystal-GFN, a generative model of crystal structures possessing desirable properties and constraints. Operating as a multi-environment, continuous-discrete GFlowNet, it sequentially samples structural attributes of crystalline materials, namely space group, composition and lattice parameters. This domain-inspired approach enables the flexible incorporation of physicochemical and geometric hard constraints. We demonstrate the capabilities of Crystal-GFN to efficiently discover diverse and valid crystals with various properties: low predicted formation energy (median -3.2 eV/atom), band gap close to a target value and high density. Overall, Crystal-GFN is a crystal generation method that addresses several existing challenges in the literature and opens promising paths for accelerating materials discovery with machine learning.

Ziyang Huang, Yi Cao, Ali K. Shargh et al.

Large language models are increasingly deployed as autonomous coding agents and have achieved remarkably strong performance on software engineering benchmarks. However, it is unclear whether such success transfers to computational scientific workflows, where tasks require not only strong coding ability, but also the ability to navigate complex, domain-specific procedures and to interpret results in the context of scientific claims. To address this question, we present AutoMat, a benchmark for evaluating LLM-based agents' ability to reproduce claims from computational materials science. AutoMat poses three interrelated challenges: recovering underspecified computational procedures, navigating specialized toolchains, and determining whether the resulting evidence supports a claim. By working closely with subject matter experts, we curate a set of claims from real materials science papers to test whether coding agents can recover and execute the end-to-end workflow needed to support (or undermine) such claims. We then evaluate multiple representative coding agent settings across several foundation models. Our results show that current LLM-based agents obtain low overall success rates on AutoMat, with the best-performing setting achieving a success rate of only 54.1%. Error analysis further reveals that agents perform worst when workflows must be reconstructed from paper text alone and that they fail primarily due to incomplete procedures, methodological deviations, and execution fragility. Taken together, these findings position AutoMat as both a benchmark for computational scientific reproducibility and a tool for diagnosing the current limitations of agentic systems in AI-for-science settings.

Yi Cao, Paulette Clancy

Machine-learned force fields (MLFFs), especially pre-trained foundation models, are transforming computational materials science by enabling ab initio-level accuracy at molecular dynamics scales. Yet their rapid rise raises a key question: should researchers train specialist models from scratch, fine-tune generalist foundation models, or use hybrid approaches? The trade-offs in data efficiency, accuracy, cost, and robustness to out-of-distribution failure remain unclear. We introduce a benchmarking framework using defect migration pathways, evaluated through nudged elastic band trajectories, as diagnostic probes that test both interpolation and extrapolation. Using Cr-doped Sb2Te3 as a representative two-dimensional material, we benchmark multiple training paradigms within the MACE architecture across equilibrium, kinetic (atomic migration), and mechanical (interlayer sliding) tasks. Fine-tuned models substantially outperform from-scratch and zero-shot approaches for kinetic properties but show partial loss of long-range physics. Representational analysis reveals distinct, non-overlapping latent encodings, indicating that different training strategies learn different aspects of system physics. This framework provides practical guidelines for MLFF development and establishes migration-based probes as efficient diagnostics linking performance to learned representations, guiding future uncertainty-aware active learning.