Awesome-LWMs

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.

Automated Hypothesis Testing with Agentic Sequential Falsifications

DrugAssist: A Large Language Model for Molecule Optimization

Fork of E3SM used to develop exascale global atmosphere model written in C++ (aka SCREAM)

Graph Learning with Generative Pretrained Transformers

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

Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations