Aron Walsh — accepted AI-conference papers

2026

MADE: Benchmark Environments for Closed-Loop Materials Discovery

Shreshth Malik, Tiarnan Doherty, Panagiotis Tigas, Muhammed Razzak, Stephen Roberts, Aron Walsh +1

ICML 2026poster

Existing benchmarks for computational materials discovery primarily evaluate static predictive tasks or isolated computational sub-tasks. While valuable, these evaluations neglect the inherently iterative and adaptive nature of scientific discovery. We introduce MAterials Discovery Environments (MAD…

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2025

MLIP Arena: Advancing Fairness and Transparency in Machine Learning Interatomic Potentials via an Open, Accessible Benchmark Platform

Yuan Chiang, Tobias Kreiman, Christine Zhang, Matthew C. Kuner, Elizabeth Jin Weaver, Ishan Amin +8

NeurIPS 2025spotlight

Machine learning interatomic potentials (MLIPs) have revolutionized molecular and materials modeling, but existing benchmarks suffer from data leakage, limited transferability, and an over-reliance on error-based metrics tied to specific density functional theory (DFT) references. We introduce MLIP…

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