A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems · HackerPapers discussions

A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems — mentioned by smath

Thu, 16 Apr 2026 22:06:47 GMT

Loved the writeup. I'll just drop a note here to say that these spherical harmonics are also used in creating specialized neural network layers that are useful for modeling 3D objects like point clouds and moleculues, proteins, etc. Basically whenever we want to make sure that rotating / translating the object doesnt make a new object. [0] is a good reference for this. Even more interesting is that these are the same spherical harmonics that appear as solutions to Schrodinger's equation in quantum mechanics (s, p, d, f orbitals in an atom) [1] [0] https://arxiv.org/abs/2312.07511. [1]…

Paper and discussion history. A mention is not an endorsement.

A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems — mentioned by chaitjo

Wed, 13 Dec 2023 13:23:47 GMT

We’ve just released a “Hitchhiker’s Guide” for getting started with deep neural nets 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! PDF: https://arxiv.org/abs/2312.07511 Authors: Alexandre Duval, Simon V. Mathis, Chaitanya K. Joshi, Victor Schmidt, Santiago Miret, Fragkiskos Malliaros, Taco Cohen, Pietro Liò, Yoshua Bengio, and Michael Bronstein

Paper and discussion history. A mention is not an endorsement.

A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems — HN submission

Wed, 13 Dec 2023 13:23:47 GMT

A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems

5 points; 1 discussion reply on HN. Paper and source history. A submission is not an endorsement.