Alternatives and similar repositories for kuka_optimizer

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

• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆66Updated 4 months ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆41Updated 5 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆47Updated last year
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆55Updated 5 years ago
• NatLabRockies / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆62Updated last year
• muammar / ml4chem
  ML4Chem: Machine Learning for Chemistry and Materials
  ☆100Updated last year
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆20Updated last year
• SimonEnsemble / multi-fidelity-BO-of-COFs-for-Xe-Kr-seps
  ☆15Updated 2 years ago
• NatLabRockies / alfabet
  Machine learning predictions of bond dissociation energy
  ☆67Updated last year
• doylelab / rxnpredict
  Predicting reaction performance using machine learning
  ☆59Updated 5 years ago
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 3 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• NatLabRockies / m2p
  ☆35Updated 6 months ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆21Updated 3 years ago
• VlachosGroup / nextorch
  Experimental design and Bayesian optimization library in Python/PyTorch
  ☆55Updated last year
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆35Updated 3 years ago
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆86Updated 3 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆63Updated 2 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆46Updated last week
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated last month
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆85Updated 4 years ago
• qcscine / chemoton
  ☆55Updated 3 months ago
• kaist-amsg / imatgen
  image-based generative model for inverse design of solid state materials
  ☆42Updated 3 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆27Updated 2 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆49Updated 3 years ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• samplchallenges / SAMPL7
  Challenge details, inputs, and results for the SAMPL7 series of challenges
  ☆48Updated 4 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• stewu5 / HighTCond_Polymer_iqspr
  R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)
  ☆15Updated 7 years ago
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 4 years ago