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.
  ☆65Updated 3 months ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆65Updated last year
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆55Updated 5 years ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆40Updated 4 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• 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
• NREL / m2p
  ☆35Updated 4 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆46Updated last year
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆47Updated 3 years ago
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆61Updated last year
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• kaist-amsg / imatgen
  image-based generative model for inverse design of solid state materials
  ☆41Updated 3 years ago
• PattanaikL / ts_gen
  Generate 3D transition state geometries with GNNs
  ☆15Updated 5 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
• deepmodeling / rid-kit
  Reinforced dynamics
  ☆51Updated 8 months ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆21Updated 3 years ago
• samplchallenges / SAMPL7
  Challenge details, inputs, and results for the SAMPL7 series of challenges
  ☆47Updated 4 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 7 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• pnnl / mol_dgnn
  Molecular Dynamic Graph Neural Network
  ☆20Updated 4 years ago
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 3 years ago
• doylelab / rxnpredict
  Predicting reaction performance using machine learning
  ☆59Updated 5 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• SimonEnsemble / multi-fidelity-BO-of-COFs-for-Xe-Kr-seps
  ☆14Updated 2 years ago
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆75Updated 2 years ago
• VlachosGroup / nextorch
  Experimental design and Bayesian optimization library in Python/PyTorch
  ☆55Updated last year
• aspuru-guzik-group / selfies_tutorial
  ☆15Updated 4 years ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆20Updated last year
• aspuru-guzik-group / gryffin
  ☆58Updated 2 years ago