Csaba Both — accepted AI-conference papers

2025

Symmetry-Driven Discovery of Dynamical Variables in Molecular Simulations

Jeet Mohapatra, Nima Dehmamy, Csaba Both, Subhro Das, Tommi Jaakkola

ICML 2025poster

We introduce a novel approach for discovering effective degrees of freedom (DOF) in molecular dynamics simulations by mapping the DOF to approximate symmetries of the energy landscape. Unlike most existing methods, we do not require trajectory data but instead rely on knowledge of the forcefield (en…

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2024

Neural Network Reparametrization for Accelerated Optimization in Molecular Simulations

Nima Dehmamy, Csaba Both, Jeet Mohapatra, Subhro Das, Tommi Jaakkola

NeurIPS 2024poster

We propose a novel approach to molecular simulations using neural network reparametrization, which offers a flexible alternative to traditional coarse-graining methods. Unlike conventional techniques that strictly reduce degrees of freedom, the complexity of the system can be adjusted in our model,…

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