coleygroup / polymer-chemprop

Related projects ⓘ

Alternatives and complementary repositories for polymer-chemprop

• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆72Updated 7 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆66Updated 10 months ago
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆17Updated 8 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆35Updated 3 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆55Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 3 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆32Updated 7 months ago
• PNNL-CompBio / ML_UVvisModels
  ☆11Updated 9 months ago
• Hyunseung-Kim / molGCT
  ☆24Updated 10 months ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆30Updated 11 months ago
• davidbuterez / multi-fidelity-gnns-for-drug-discovery-and-quantum-mechanics
  Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…
  ☆22Updated 3 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆61Updated last year
• aspuru-guzik-group / dionysus
  For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …
  ☆19Updated last year
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated 10 months ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆17Updated 3 years ago
• aspuru-guzik-group / group-selfies
  ☆52Updated last year
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆38Updated 6 months ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆25Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆26Updated last month
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• duaibeom-zz / MolFinder
  ☆17Updated 3 years ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆18Updated 2 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆43Updated last week
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 6 months ago
• molecule-generator-collection / ChemTSv2
  Refined and extended version of ChemTS
  ☆85Updated this week
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆49Updated 2 weeks ago
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆77Updated 2 years ago
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆19Updated 3 months ago