2 papers
cs.CE2026
Interpretable Meta-Learning for Multi-Objective Chemical Search
Antonio Varagnolo, Yulia Pimonova, Michael G. Taylor +2
Navigating the vast space of synthetically accessible molecules demands surrogate models that are interpretable and capable of handling multiple competing objectives at the same ti…
physics.chem-ph2026
The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models
Daniel S. Levine, Muhammed Shuaibi, Evan Walter Clark Spotte-Smith +20
Machine learning (ML) models hold the promise of transforming atomic simulations by delivering quantum chemical accuracy at a fraction of the computational cost. Realization of thi…