mattersim

Graphormer is a general-purpose deep learning backbone for molecular modeling.

A trainable PyTorch reproduction of AlphaFold 3.

A Comprehensive Survey of Scientific Large Language Models and Their Applications in Scientific Discovery (EMNLP'24)

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

Code and datasets for paper "K2: A Foundation Language Model for Geoscience Knowledge Understanding and Utilization" in WSDM-2024

What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks

Recent advancements propelled by large language models (LLMs), encompassing an array of domains including Vision, Audio, Agent, Robotics, Fundamental Sciences such as Mathematics, and Ominous.

List of Geometric GNNs for 3D atomic systems

A general AI agent framework that can be adapted to various tasks and environments.