Duval, Alexandre

3 publications

ICLRW 2025 LeMat-Bulk: Aggregating, and De-Duplicating Quantum Chemistry Materials Databases Martin Siron, Inel Djafar, Etienne du Fayet, Amandine Rossello, Ali Ramlaoui, Alexandre Duval

JMLR 2024 PhAST: Physics-Aware, Scalable, and Task-Specific GNNs for Accelerated Catalyst Design Alexandre Duval, Victor Schmidt, Santiago Miret, Yoshua Bengio, Alex Hernández-García, David Rolnick

ECML-PKDD 2021 GraphSVX: Shapley Value Explanations for Graph Neural Networks Alexandre Duval, Fragkiskos D. Malliaros