CooperComputationalCaucus / kuka_optimizer

Related projects: ⓘ

• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆31Updated 2 years ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆53Updated last year
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆16Updated last year
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆32Updated last month
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆27Updated 2 months ago
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆21Updated 2 years ago
• PattanaikL / ts_gen
  Generate 3D transition state geometries with GNNs
  ☆12Updated 3 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆22Updated 2 months ago
• duaibeom-zz / MolFinder
  ☆17Updated 3 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆24Updated this week
• ASKCOS / askcos-data
  Data and model repository for the ASKCOS application
  ☆13Updated 2 years ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆31Updated 3 years ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆33Updated 2 years ago
• NREL / m2p
  ☆26Updated last month
• 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
  ☆15Updated 2 years ago
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆50Updated 3 years ago
• figotj / Tg_Benchmarking
  ☆17Updated 2 years ago
• pnnl / mol_dgnn
  Molecular Dynamic Graph Neural Network
  ☆19Updated 3 years ago
• Ramprasad-Group / Polymer-Molecular-Dynamics
  ☆17Updated this week
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆35Updated last year
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆22Updated last week
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 2 years ago
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆19Updated 2 years ago
• NU-CUCIS / CheMixNet
  Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations
  ☆23Updated 4 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆55Updated last week
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆68Updated 5 months ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆23Updated last year
• RobinShannon / ChemDyME
  Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…
  ☆16Updated 3 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆42Updated 2 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆26Updated 2 weeks ago