Chemistry

A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems
A ‘Hitchhiker’s Guide’ introducing deep learning for molecular modelling—written without the goal of publication—if we could travel back in time and learn from it at the start of our PhDs! 🤗
Alexandre Duval, Simon V. Mathis, Chaitanya K. Joshi, Victor Schmidt, Santiago Miret, Fragkiskos D. Malliaros, Taco Cohen, Pietro Liò, Yoshua Bengio, Michael Bronstein
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A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems
Benchmarking Graph Neural Networks
Open-source benchmarking framework to identify scalable and powerful GNN architectures, and track the progress of graph representation learning research. (500+ citations, 2000+ GitHub stars)
Vijay Prakash Dwivedi, Chaitanya K. Joshi, Luu Anh Tuan, Thomas Laurent, Yoshua Bengio, Xavier Bresson
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Benchmarking Graph Neural Networks