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06/20/2023
Uncertainty Estimation for Molecules: Desiderata and Methods
Graph Neural Networks (GNNs) are promising surrogates for quantum mechan...
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03/08/2023
Ewald-based Long-Range Message Passing for Molecular Graphs
Neural architectures that learn potential energy surfaces from molecular...
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02/08/2023
Generalizing Neural Wave Functions
Recent neural network-based wave functions have achieved state-of-the-ar...
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05/30/2022
Sampling-free Inference for Ab-Initio Potential Energy Surface Networks
Obtaining the energy of molecular systems typically requires solving the...
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10/11/2021
Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions
Solving the Schrödinger equation is key to many quantum mechanical prope...
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06/22/2020
Fast and Flexible Temporal Point Processes with Triangular Maps
Temporal point process (TPP) models combined with recurrent neural netwo...
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06/13/2020