Duval, Alexandre Agm

5 publications

ICMLW 2024 Improving Molecular Modeling with Geometric GNNs: An Empirical Study Ali Ramlaoui, Théo Saulus, Basile Terver, Victor Schmidt, David Rolnick, Fragkiskos D. Malliaros, Alexandre AGM Duval

NeurIPSW 2023 Crystal-GFN: Sampling Materials with Desirable Properties and Constraints Mistal, Alex Hernández-García, Alexandra Volokhova, Alexandre AGM Duval, Yoshua Bengio, Divya Sharma, Pierre Luc Carrier, Michał Koziarski, Victor Schmidt

ICML 2023 FAENet: Frame Averaging Equivariant GNN for Materials Modeling Alexandre Agm Duval, Victor Schmidt, Alex Hernández-Garcı́a, Santiago Miret, Fragkiskos D. Malliaros, Yoshua Bengio, David Rolnick

NeurIPSW 2023 On the Importance of Catalyst-Adsorbate 3D Interactions for Relaxed Energy Predictions Alvaro Carbonero, Alexandre AGM Duval, Victor Schmidt, Santiago Miret, Alex Hernández-García, Yoshua Bengio, David Rolnick

NeurIPSW 2022 PhAST: Physics-Aware, Scalable, and Task-Specific GNNs for Accelerated Catalyst Design Alexandre AGM Duval, Victor Schmidt, Santiago Miret, Yoshua Bengio, Alex Hernández-García, David Rolnick