Aug 2026
Robust generative transition-state models for unseen chemistry.
Samir Darouich, Jacob W. Toney, Weiliang Luo et al.
· Nature Computational Science · 0 citations
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Jun 2026
ElemeNet: Multiscale Molecular Machine Learning with Uncertainty Quantification Across the Periodic Table
The ElemeNet software package enables the training of advanced ML models for diverse properties and datasets with an enlarged range of elemental compositions, and introduces moiety predictions, a unified, general-purpose software package for molecular machine learning.
Jacob W. Toney, S. Darouich, Yiran Wang et al.
· arXiv.org · 0 citations