Alternatives and similar repositories for chemicalx

Users that are interested in chemicalx are comparing it to the libraries listed below

• a-r-j / graphein
  Protein Graph Library
  ☆1,136Updated 2 weeks ago
• DeepGraphLearning / torchdrug
  A powerful and flexible machine learning platform for drug discovery
  ☆1,546Updated last year
• awslabs / dgl-lifesci
  Python package for graph neural networks in chemistry and biology
  ☆775Updated last year
• kexinhuang12345 / DeepPurpose
  A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
  ☆1,089Updated last year
• mims-harvard / TDC
  Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
  ☆1,166Updated 3 months ago
• seyonechithrananda / bert-loves-chemistry
  bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
  ☆474Updated last year
• MolecularAI / GraphINVENT
  Graph neural networks for molecular design.
  ☆376Updated 2 years ago
• datamol-io / datamol
  Molecular Processing Made Easy.
  ☆514Updated last year
• DSPsleeporg / smiles-transformer
  Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…
  ☆345Updated 2 years ago
• dengjianyuan / Survey_AI_Drug_Discovery
  ☆326Updated last year
• HannesStark / EquiBind
  EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
  ☆522Updated 8 months ago
• whitead / dmol-book
  Deep learning for molecules and materials book
  ☆675Updated 2 weeks ago
• ardigen / MAT
  The official implementation of the Molecule Attention Transformer.
  ☆251Updated 5 years ago
• GT4SD / gt4sd-core
  GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.
  ☆361Updated last month
• BenevolentAI / guacamol
  Benchmarks for generative chemistry
  ☆483Updated last year
• aspuru-guzik-group / selfies
  Robust representation of semantically constrained graphs, in particular for molecules in chemistry
  ☆804Updated 5 months ago
• nadavbra / protein_bert
  ☆558Updated 6 months ago
• deepchem / DeepLearningLifeSciences
  Example code from the book "Deep Learning for the Life Sciences"
  ☆380Updated 4 years ago
• molecularsets / moses
  Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
  ☆933Updated last year
• dglai / Graph-Neural-Networks-in-Life-Sciences
  ☆218Updated 3 years ago
• oddt / oddt
  Open Drug Discovery Toolkit
  ☆449Updated 2 years ago
• AstraZeneca / awesome-drug-pair-scoring
  Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
  ☆96Updated 3 years ago
• mims-harvard / graphml-tutorials
  Tutorials for Machine Learning on Graphs
  ☆230Updated 4 years ago
• salesforce / provis
  Official code repository of "BERTology Meets Biology: Interpreting Attention in Protein Language Models."
  ☆303Updated 5 months ago
• chaitjo / geometric-gnn-dojo
  Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks (ICML …
  ☆508Updated 3 weeks ago
• sacdallago / bio_embeddings
  Get protein embeddings from protein sequences
  ☆502Updated 2 years ago
• microsoft / molecule-generation
  Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
  ☆308Updated last year
• benb111 / awesome-small-molecule-ml
  A curated list of resources for machine learning for small-molecule drug discovery
  ☆227Updated last year
• ur-whitelab / exmol
  Explainer for black box models that predict molecule properties
  ☆338Updated 5 months ago
• Mariewelt / OpenChem
  OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
  ☆725Updated last year