Alternatives and similar repositories for huggingmolecules

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

• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆143Updated last year
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆129Updated last year
• john-bradshaw / molecule-chef
  Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  ☆79Updated 2 years ago
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆83Updated last year
• wenhao-gao / SynNet
  ☆93Updated 2 years ago
• nyu-dl / dl4chem-mgm
  ☆68Updated 3 years ago
• aspuru-guzik-group / group-selfies
  ☆69Updated 2 years ago
• molecule-one / megan
  Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"
  ☆59Updated 2 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 4 years ago
• microsoft / FS-Mol
  FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…
  ☆169Updated 2 years ago
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆75Updated last year
• BenevolentAI / MolBERT
  ☆142Updated 4 years ago
• PattanaikL / GeoMol
  ☆162Updated last year
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆65Updated 2 months ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆81Updated 4 years ago
• aamini / chemprop
  Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…
  ☆124Updated 4 years ago
• IBM / QMO
  Code and data for QMO https://arxiv.org/abs/2011.01921
  ☆35Updated 3 years ago
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆109Updated 2 years ago
• rxn4chemistry / rxn_yields
  Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…
  ☆126Updated 3 years ago
• GLambard / Molecules_Dataset_Collection
  Collection of data sets of molecules for a validation of properties inference
  ☆109Updated 7 years ago
• shenwanxiang / ChemBench
  MoleculeNet benchmark dataset & MolMapNet dataset
  ☆63Updated 3 years ago
• divelab / MoleculeX
  ☆170Updated 3 years ago
• akensert / molgraph
  Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.
  ☆60Updated last month
• cieplinski-tobiasz / smina-docking-benchmark
  ☆75Updated 3 years ago
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆91Updated 11 months ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆82Updated 5 years ago
• nyu-dl / dl4chem-geometry
  ☆63Updated 6 years ago
• HelloJocelynLu / t5chem
  Transformer-based model for chemical reactions
  ☆86Updated 5 months ago
• bytedance / markov-molecular-sampling
  ☆57Updated 3 years ago
• yvquanli / TrimNet
  Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "
  ☆55Updated 2 years ago