KyGao

grok-1

Grok open release

sympy

A computer algebra system written in pure Python

DALL-E

PyTorch package for the discrete VAE used for DALL·E.

VAR

[GPT beats diffusion🔥] [scaling laws in visual generation📈] Official impl. of "Visual Autoregressive Modeling: Scalable Image Generation via Next-Scale Prediction". An *ultra-simple, user-friendly yet state-of-the-art* codebase for autoregressive image generation!

annotated_latex_equations

Examples of how to create colorful, annotated equations in Latex using Tikz.

DIG

A library for graph deep learning research

foldseek

Foldseek enables fast and sensitive comparisons of large structure sets.

RoseTTAFold-All-Atom

SaProt

[ICLR'24 spotlight] Saprot: Protein Language Model with Structural Alphabet

lightdock

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

enhancing-transformers

An unofficial implementation of both ViT-VQGAN and RQ-VAE in Pytorch

awesome-chemistry-datasets

overview of datasets for ML in chemistry

Transformer-M

[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)

misato-dataset

Awesome-Biomolecule-Language-Cross-Modeling

Awesome-Biomolecule-Language-Cross-Modeling: a curated list of resources for paper "Leveraging Biomolecule and Natural Language through Multi-Modal Learning: A Survey"

Awesome-Bio-Foundation-Models

A collection of awesome bio-foundation models, including protein, RNA, DNA, gene, single-cell, and so on.

DiffBindFR

Diffusion model based protein-ligand flexible docking method

GeoDock

Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.

awesome-AI4ProteinConformation-MD

List of protein (enzymes, antibody, and PPIs) conformations and molecular dynamics using generative artificial intelligence and deep learning

iclr2024_learning_on_graphs

List of papers on ICLR 2024

MARCEL

[ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles

LDM-3DG

[ICLR 2024] "Latent 3D Graph Diffusion" by Yuning You, Ruida Zhou, Jiwoong Park, Haotian Xu, Chao Tian, Zhangyang Wang, Yang Shen

EDM-Dock

PackDock

PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking

tgt

Triplet Graph Transformer

foldseek-analysis

Scripts to benchmark and train foldseek

confidence-bootstrapping

Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.

BiPE

Two Stones Hit One Bird: Bilevel Positional Encoding for Better Length Extrapolation, ICML 2024

ai4sci-research.github.io

QuinNet

QuinNet: Efficiently Incorporating Quintuple Interactions into Geometric Deep Learning Force Fields (NeurIPS 2023)