Publications

Improving Molecular Modeling with Geometric GNNs: an Empirical Study. Ali Ramlaoui, Theo Saulus, Basile Tervers, Victor Schmidt, David Rolnick, Fragkiskos Malliaros, Alexandre Duval. ICML ML4LMS workshop.. 2024. arXiv

A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems. Alexandre Duval, Simon V. Mathis, Chaitanya K. Joshi, Victor Schmidt, Santiago Miret, Fragkiskos Malliaros, Taco Cohen, Pietro Lio, Yoshua Bengio, Michal Bronstein. . 2023. arXiv

Crystal-GFlowNet: sampling materials with desirable properties and constraints. Mila AI4Science (*team name denoting the equal contribution of all authors*), Alex Hernández-García, Alexandra Volokhova, Alexandre Duval, Yoshua Bengio, Divya Sharma, Pierre Luc Carrier, Michał Koziarski, Victor Schmidt. Spotlight at NeurIPS AI4MAt workshop.. 2023. arXiv

On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions. Alvaro Carbonero, Alexandre Duval, Victor Schmidt, Santiago Miret, Alex Hernandez-Garcia, Yoshua Bengio, David Rolnick. NeurIPS AI4MAt workshop.. 2023. arXiv

FAENet: Frame Averaging Equivariant GNNs for Materials Modeling. Alexandre Duval, Victor Schmidt, Santiago Miret, Yoshua Bengio, Alex Hernandez-Garcia, David Rolnick. International Conference on Machine Learning (ICML).. 2023. arXiv

PhAST: physics-aware, scalable, and task-specific GNNs for accelerated catalyst design. Alexandre Duval, Victor Schmidt, Santiago Miret, Yoshua Bengio, Alex Hernandez-Garcia, David Rolnick. Journal of Machine Learning Research (JMLR).. 2022. arXiv OpenReview

Higher-order clustering and pooling for graph neural networks. Alexandre Duval, Fragkiskos D. Malliaros. In Proceedings of the 31st ACM International Conference on Information & Knowledge Management (pp. 426-435).. 2022. arXiv

Graphsvx: Shapley value explanations for graph neural networks. Alexandre Duval, Fragkiskos D. Malliaros. In Machine Learning and Knowledge Discovery in Databases. Research Track, European Conference, ECML PKDD 2021, Bilbao, Spain, September 13–17, 2021, Proceedings, Part II 21 (pp. 302-318). Springer International Publishing.. 2021. arXiv

Breaking Writer's Block: Low-cost Fine-tuning of Natural Language Generation Models. Alexandre Duval, Thomas Lamson, Gael d. L. de Kérouara, Matthias Gallé. In Proceedings of the 15th Conference of the European Chapter of the Association for Computational Linguistics (EACL 2021). 2020. arXiv