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cs.LG2026
CheMLFlow: An Open-Source Platform for Cheminformatics and Materials Informatics Applications
Brendan Smith, Susana Lopez-Moreno, Eric Dolores-Cuenca +3
CheMLFlow is an open-source platform for building and executing end-to-end, high-throughput, and agentic workflows for scientific and technological applications. CheMLFlow targets…
physics.chem-ph2026
Projected Hessian Learning: Fast Curvature Supervision for Accurate Machine-Learning Interatomic Potentials
Austin Rodriguez, Justin S. Smith, Sakib Matin +3
The Hessian matrix (second derivatives) encodes far richer local curvature of the potential energy surface than energies and forces alone. However, training machine-learning intera…