Alternatives and similar repositories for Molecules_Dataset_Collection:

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

• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆137Updated 11 months ago
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆224Updated last year
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆171Updated 7 months ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆171Updated 9 months ago
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆75Updated 5 years ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆122Updated 5 months ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆65Updated 3 years ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆143Updated 2 years ago
• EBjerrum / SMILES-enumeration
  SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
  ☆225Updated 2 years ago
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆209Updated 2 years ago
• devalab / molgpt
  ☆134Updated last year
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆240Updated 2 months ago
• PattanaikL / GeoMol
  ☆154Updated 10 months ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆129Updated last month
• divelab / MoleculeX
  ☆164Updated 2 years ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆168Updated 3 years ago
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆277Updated last year
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆161Updated last month
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆131Updated last year
• rxn4chemistry / rxn_yields
  Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…
  ☆114Updated 2 years ago
• HannesStark / 3DInfomax
  Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
  ☆159Updated last year
• gmum / huggingmolecules
  ☆122Updated last year
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆76Updated 7 months ago
• keiserlab / e3fp
  3D molecular fingerprints
  ☆124Updated last month
• deepchem / moleculenet
  Moleculenet.ai Datasets And Splits
  ☆93Updated 3 years ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆155Updated last year
• wenhao-gao / mol_opt
  ☆192Updated 7 months ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆88Updated 4 years ago
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆68Updated last year
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆219Updated this week