Alternatives and similar repositories for kuka_optimizer:

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

• anirudh-nambiar / make-it-system
  Python code to control laboratory hardware and perform Bayesian reaction optimization on the MIT Make-It system for chemical synthesis
  ☆17Updated 2 years ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆19Updated 2 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆32Updated 6 months ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆23Updated 2 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆30Updated this week
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆53Updated 4 years ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆26Updated 4 years ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆56Updated last year
• Ramprasad-Group / copolymer_informatics
  Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks
  ☆10Updated 4 months ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆26Updated 6 months ago
• NREL / m2p
  ☆28Updated 5 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆32Updated 2 years ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆32Updated 4 years ago
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆78Updated 2 years ago
• PattanaikL / ts_gen
  Generate 3D transition state geometries with GNNs
  ☆13Updated 4 years ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆33Updated 2 years ago
• duaibeom-zz / MolFinder
  ☆17Updated 3 years ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆18Updated 10 months ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 2 years ago
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 4 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆25Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆57Updated 4 months ago
• qcscine / chemoton
  ☆44Updated 5 months ago
• tsudalab / ChemGE
  Population-based De Novo Molecule Generation, Using Grammatical Evolution
  ☆40Updated 3 years ago
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆53Updated last month
• deepmodeling / rid-kit
  Reinforced dynamics
  ☆46Updated 7 months ago
• doylelab / rxnpredict
  Predicting reaction performance using machine learning
  ☆56Updated 4 years ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆39Updated 2 years ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago