Author

Samir Darouich

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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, Wei-Liang Luo et al. · Nature Computational Science · 4 citations