Implicit neural representations for chemical reaction paths

Journal article

We show that neural networks can be optimized to represent minimum energy paths as continuous functions, offering a flexible alternative to discrete path-search methods such as Nudged Elastic Band (NEB). Our approach parameterizes reaction paths with a network trained on a loss function that discards tangential energy gradients and enables instant estimation of the transition state. We first validate the method on two-dimensional potentials and then demonstrate its advantages over NEB on challenging atomistic systems where (i) poor initial guesses yield unphysical paths, (ii) multiple competing paths exist, or (iii) the reaction follows a complex multi-step mechanism. Results highlight the versatility of the method: for instance, a simple adjustment to the sampling strategy during optimization can help escape local-minimum solutions. Finally, in a low-dimensional setting, we demonstrate that a single neural network can learn from existing paths and generalize to unseen systems, showing promise for a universal reaction path representation.

Authors: Ramakrishnan, K; Schaaf, LL; Lin, C; Wang, G; Torr, P

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: American Institute of Physics
• Journal: The Journal of Chemical Physics
• Volume: 163
• Issue: 3
• Article number: 034109
• Publication date: 2025-07-16
• Acceptance date: 2025-06-27
• DOI: 10.1063/5.0267023
• EISSN: 1089-7690
• ISSN: 0021-9606
• Language: English