A team including folks from Mila and Cambridge just released a “Hitchhiker’s Guide” for getting started with GNNs for 3D structural biology & chemistry -- we think it will be useful for newcomers to start their learning journey on the core architectures powering recent breakthroughs of graph ML in protein design, material discovery, molecular simulations, and more!

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 Liò, Yoshua Bengio, and Michael Bronstein

📝 PDF: https://arxiv.org/abs/2312.07511