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Author

Jacob W. Toney

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Aug 2026

Robust generative transition-state models for unseen chemistry.

Self-supervised pretraining substantially improves TS prediction for previously unseen systems, lowering the median root-mean-square deviation of TS geometries on Transition1x-TMC reactions and reducing fine-tuning data requirements, enabling reliable performance even in low-data regimes.

Samir Darouich, Jacob W. Toney, Weiliang Luo et al. · 0 citations
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. · 0 citations