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physics.chem-ph2026
AquaGen: Scaling generative models to molecular dynamics precision on thousands of atoms
Emmanuel Bengio, Sanjeev Raja, Yui Tik Pang +5
We present AquaGen, the first all-atom, explicit solvent, periodic-boundary-condition-aware generative model that produces molecular configurations from the Boltzmann distribution…
cs.LG2026
PDEInvBench: A Comprehensive Dataset and Design Space Exploration of Neural Networks for PDE Inverse Problems
Divyam Goel, Nithin Chalapathi, Sanjeev Raja +1
Inverse problems in partial differential equations (PDEs) involve estimating the physical parameters of a system from observed spatiotemporal solution fields. Neural networks are w…