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physics.chem-ph2026
Fixed-Dimensional Latent Flow for Generating Variable-Size 3D Molecules
Weichi Yao, Cameron Gruich, Bryan R. Goldsmith +1
Molecular size is intrinsically linked to composition, structure, and properties, but most 3D molecular generators treat size as a predefined input rather than a quantity to be gen…
physics.chem-ph2026
TSAgent: An Agentic Workflow for Autonomous Transition State Search
Varun Madhavan, Ankit Mathanker, Dean M. Sweeney +3
Identifying transition states (TSs) on potential energy surfaces is a central computational bottleneck in mechanistic studies of catalytic materials. A TS search is not a single ca…