130 citations · 174 across the 11 of their papers we have counts for
4 papers · 1 filter
torchgfn: A PyTorch GFlowNet library
Joseph D. Viviano, Omar G. Younis, Sanghyeok Choi +3
The growing popularity of generative flow networks (GFlowNets or GFNs) from a range of researchers with diverse backgrounds and areas of expertise necessitates a library that facil…
FAENet: Frame Averaging Equivariant GNN for Materials Modeling
Alexandre Duval, Victor Schmidt, Alex Hernandez Garcia +4
Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to specific symmetries. While graph neural netwo…
PhAST: Physics-Aware, Scalable, and Task-specific GNNs for Accelerated Catalyst Design
Alexandre Duval, Victor Schmidt, Santiago Miret +3
Mitigating the climate crisis requires a rapid transition towards lower-carbon energy. Catalyst materials play a crucial role in the electrochemical reactions involved in numerous…
Predicting Infectiousness for Proactive Contact Tracing
Yoshua Bengio, Prateek Gupta, Tegan Maharaj +20
The COVID-19 pandemic has spread rapidly worldwide, overwhelming manual contact tracing in many countries and resulting in widespread lockdowns for emergency containment. Large-sca…