55 citations · 129 across the 18 of their papers we have counts for
4 papers · 1 filter
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
Xuan Zhang, Limei Wang, Jacob Helwig +60
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating…
Uncertainty Estimation for Molecules: Desiderata and Methods
Tom Wollschläger, Nicholas Gao, Bertrand Charpentier +2
Graph Neural Networks (GNNs) are promising surrogates for quantum mechanical calculations as they establish unprecedented low errors on collections of molecular dynamics (MD) traje…
Ewald-based Long-Range Message Passing for Molecular Graphs
Arthur Kosmala, Johannes Gasteiger, Nicholas Gao +1
Neural architectures that learn potential energy surfaces from molecular data have undergone fast improvement in recent years. A key driver of this success is the Message Passing N…
Generalizing Neural Wave Functions
Nicholas Gao, Stephan Günnemann
Recent neural network-based wave functions have achieved state-of-the-art accuracies in modeling ab-initio ground-state potential energy surface. However, these networks can only s…