Stars
🦖Pytorch implementation of popular Attention Mechanisms, Vision Transformers, MLP-Like models and CNNs.🔥🔥🔥
A Python package for performing Widom insertion simulations to calculate gas adsorption properties in porous materials
Official Repository for the Uni-Mol Series Methods
🌟 [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction
A trainable PyTorch reproduction of AlphaFold 3.
PyTorch Lightning + Hydra. A very user-friendly template for rapid and reproducible ML experimentation with best practices. ⚡🔥⚡
Educational implementation of the Discrete Flow Matching paper
Implementation of Autoregressive Diffusion in Pytorch
Tutorials for using the pymatgen library
A concise but complete full-attention transformer with a set of promising experimental features from various papers
Visualizer for neural network, deep learning and machine learning models
Computations and statistics on manifolds with geometric structures.
A PyTorch library for all things Reinforcement Learning (RL) for Combinatorial Optimization (CO)
Geometric Generative Model Tutorial at LoG 2024
The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery 🧑🔬
A summary of related works about flow matching, stochastic interpolants
code for "Riemannian Flow Matching on General Geometries".
TorchCFM: a Conditional Flow Matching library
FoldFlow: SE(3)-Stochastic Flow Matching for Protein Backbone Generation
Machine Learning Engineering Open Book
Artificial Intelligence Research for Science (AIRS)
Fitness landscape exploration sandbox for biological sequence design.
Official repository for "DiffAssemble: A Unified Graph-Diffusion Model for 2D and 3D Reassembly" accepted at CVPR2024
Repository of notes, code and notebooks in Python for the book Pattern Recognition and Machine Learning by Christopher Bishop
sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model