Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry

arXiv:2601.16469 · physics.chem-ph · Submitted 2026-01-23 · Read on arXiv

physics.chem-ph

Submitted: 2026-01-23

Updated: 2026-01-23

Terminology

• Benchmark — 3× in this paper · explained in 2 episodes
• Fine-Tuning — 2× in this paper · explained in 5 episodes
• Self-supervised Pretraining — 2× in this paper · explained in 3 episodes
• Accuracy — 1× in this paper · explained in 1 episode
• Generalization — 1× in this paper · explained in 14 episodes
• Generative Model — 1× in this paper · explained in 2 episodes
• Generative Models — 1× in this paper · explained in 3 episodes

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