AtomGen

Official PyTorch implementation of PTS/PSRN: Fast and efficient symbolic expression discovery through parallelized tree search. Evaluates millions of expressions simultaneously on GPU with automated subtree reuse.

? A Collection of Awesome Large Weather Models (LWMs) | AI for Earth (AI4Earth) | AI for Science (AI4Science)

Automated Hypothesis Testing with Agentic Sequential Falsifications

DrugAssist: A Large Language Model for Molecule Optimization

Graph Learning with Generative Pretrained Transformers

python library for atomistic machine learning

SC23 Deep Learning at Scale Tutorial Material

[NeurIPS 24] Probablistic Emulation of a Global Climate Model with Spherical DYffusion

A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.

Performance Estimates for Transformer AI Models in Science