Alternatives and similar repositories for assessing_mol_prediction_confidence:

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

• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 4 years ago
• coleygroup / QM-augmented_GNN
  ☆18Updated 2 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 8 months ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆52Updated 10 months ago
• PattanaikL / ts_gen
  Generate 3D transition state geometries with GNNs
  ☆14Updated 4 years ago
• rdkit / PREFER
  ☆28Updated last year
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆57Updated 6 months ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• aspuru-guzik-group / selfies_tutorial
  ☆15Updated 3 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated 10 months ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last year
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 4 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆37Updated 11 months ago
• PatWalters / yamc
  Yet another ML method comparison
  ☆17Updated 2 years ago
• whitead / synspace
  Synthesis generative model
  ☆39Updated last year
• choderalab / qmlify
  ☆43Updated 3 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆38Updated 2 weeks ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆23Updated 3 months ago
• czodrowskilab / 5minfame
  ☆36Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆42Updated 3 weeks ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆24Updated 8 months ago
• 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
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆41Updated 2 weeks ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated 7 months ago