ahasson's Stars
facebookresearch/fairseq
Facebook AI Research Sequence-to-Sequence Toolkit written in Python.
deepchem/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
nmslib/nmslib
Non-Metric Space Library (NMSLIB): An efficient similarity search library and a toolkit for evaluation of k-NN methods for generic non-metric spaces.
BOINC/boinc
Open-source software for volunteer computing and grid computing.
martinshkreli/models
stock market models - have fun
lucidrains/alphafold3-pytorch
Implementation of Alphafold 3 in Pytorch
ccsb-scripps/AutoDock-GPU
AutoDock for GPUs and other accelerators
samoturk/mol2vec
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
maabuu/posebusters
Plausibility checks for generated molecule poses.
patrickbryant1/Umol
Protein-ligand structure prediction
NVIDIA/MegaMolBART
A deep learning model for small molecule drug discovery and cheminformatics based on SMILES
aspuru-guzik-group/stoned-selfies
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
BioSystemsUM/DeepMol
DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
schrodinger/gpusimilarity
A Cuda/Thrust implementation of fingerprint similarity searching
steveseguin/captionninja
Closed-captioning transcription tool for OBS that generates text overlays using real-time ML.
aspuru-guzik-group/JANUS
Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
VirtualFlow/VFLP
VirtualFlow for Ligand Preparation
LaboratorioBioinformatica/MARVEL
MARVEL: Metagenomic Analyses and Retrieval of Viral ELements
RPirie96/RGMolSA
njpipeorgan/L1000-bayesian
L1000 peak deconvolution based on Bayesian analysis
npolizzi/Combs
Convergent motifs for binding sites
tencent-quantum-lab/3T
Tiered Tensor Transform (3T) multi-scale protein-ligand complex pocket structure generation & drug screening
kevinmcgregor/mdine
souyakuchan/LLM_DD_Challenge
Dashboard for LLM Drug Discovery Challenge.
drugilsberg/genenetweaver
Python wrapper for GeneNetWeaver
oxpig/binding-sites
pth1993/CIGER
CIGER - Chemical-induced Gene Expression Ranking
sib-swiss/megaclust
unbiased hierarchical density based parallel clustering of large datasets
ocbinatli/mokpe