yuanqidu

YARP

meta-flow-matching

Meta Flow Matching: Integrating Vector Fields on the Wasserstein Manifold

dxtb

Efficient And Fully Differentiable Extended Tight-Binding

csGraduateFellowships

A curated list of fellowships for graduate students in Computer Science and related fields.

PyTorch-VAE

A Collection of Variational Autoencoders (VAE) in PyTorch.

egnn-jax

E(n) Equivariant GNN in jax

fab-torch

Flow Annealed Importance Sampling Bootstrap (FAB). ICLR 2023.

denoising_diffusion_samplers

CBGBench

Official code repository of CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph

disco-diffdock

Code for the paper DisCo-Diff: Enhancing Continuous Diffusion Models with Discrete Latents, ICML 2024

posecheck

Pose checks for 3D Structure-based Drug Design methods

openpathsampling

An open source Python framework for transition interface and path sampling calculations.

active_sciencing

active learning + reusable workflows + likelihood free inference

RE-Control

AI_for_Science_paper_collection

List the AI for Science papers accepted by top conferences

MOLLEO

Source code of MOLLEO

generative-drug-design-with-experimental-validation

Compilation of literature examples of generative drug design that demonstrates experimental validation

fiftyone

The open-source tool for building high-quality datasets and computer vision models

pymoo

NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO

quanta

QuanTA: Efficient High-Rank Fine-Tuning of LLMs with Quantum-Informed Tensor Adaptation

MassSpecGym

MassSpecGym: A benchmark for the discovery and identification of molecules

e3nn-jax

jax library for E3 Equivariant Neural Networks

eqnn-jax

Annotated implementations of equivariant graph neural networks in Jax: EGNN, SEGNN, NequIP.

matchem-llm

A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications

CMCD

Implementing Controlled Monte Carlo Diffusions (ICLR 2024)

ChemFlow

Uncover meaningful structures of latent spaces learned by generative models with flows!

pykan

Kolmogorov Arnold Networks

PCVAE

MOCO

DiffCSP

[NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"