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physics.chem-ph2026
ElemeNet: Multiscale Molecular Machine Learning with Uncertainty Quantification Across the Periodic Table
Jacob W. Toney, Samir Darouich, Yiran Wang +3
Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined t…
physics.chem-ph2020★ 15 cited
Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble
Andreas Löhle, Johannes Kästner
Canonical instanton theory is a widespread approach to describe the dynamics of chemical reactions in low temperature environments when tunneling effects become dominant. It is a s…