Alternatives and similar repositories for kuka_optimizer:

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

• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆53Updated 4 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆28Updated 9 months ago
• deepmodeling / rid-kit
  Reinforced dynamics
  ☆47Updated 3 weeks ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆37Updated 3 weeks ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆32Updated 4 years ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆19Updated 2 years ago
• 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 3 years ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆33Updated 2 months 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
• NREL / m2p
  ☆28Updated 7 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆59Updated last year
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆26Updated 3 years ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆23Updated last month
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆34Updated 8 months ago
• InnocentBug / G-BigSMILES
  Generator of SMILES string from bigSMILES with extension
  ☆19Updated last week
• SimonEnsemble / multi-fidelity-BO-of-COFs-for-Xe-Kr-seps
  ☆11Updated last year
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆18Updated last year
• figotj / Tg_Benchmarking
  ☆17Updated 2 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆59Updated last year
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• PattanaikL / ts_gen
  Generate 3D transition state geometries with GNNs
  ☆14Updated 4 years ago
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 4 years ago
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 3 years ago
• samplchallenges / SAMPL7
  Challenge details, inputs, and results for the SAMPL7 series of challenges
  ☆46Updated 3 years ago
• CambridgeMolecularEngineering / tabledataextractor
  Extracts data from tables with complicated structures.
  ☆15Updated 2 weeks ago
• Tsotsalas-Group / MOF_Literature_Extraction
  ☆30Updated 3 years ago