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[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
PyTorch Extension Library of Optimized Autograd Sparse Matrix Operations
Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2
Implementation of Alphafold 3 from Google Deepmind in Pytorch
Open source implementation of AlphaFold3
Transformer related optimization, including BERT, GPT
Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions"
Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch
Fast and memory-efficient exact attention
Call for participation in the impact of LLM for scientific discovery
✨✨Latest Advances on Multimodal Large Language Models
Generation of protein sequences and evolutionary alignments via discrete diffusion models
Open-sourced codes for MiniGPT-4 and MiniGPT-v2 (https://minigpt-4.github.io, https://minigpt-v2.github.io/)
NequIP is a code for building E(3)-equivariant interatomic potentials
FAIR Chemistry's library of machine learning methods for chemistry
EquiDock: geometric deep learning for fast rigid 3D protein-protein docking
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
A heterogeneous OpenCL implementation of AutoDock Vina
DeepSpeed is a deep learning optimization library that makes distributed training and inference easy, efficient, and effective.
FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of protein targets. The dataset is presented with a model evaluati…
The FastPFOR C++ library: Fast integer compression
A fast, scalable, high performance Gradient Boosting on Decision Trees library, used for ranking, classification, regression and other machine learning tasks for Python, R, Java, C++. Supports comp…
Optimized primitives for collective multi-GPU communication