Alternatives and similar repositories for HighTCond_Polymer_iqspr

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

• ihalage / analogmat
  Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.
  ☆10Updated 2 years ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆21Updated 4 years ago
• aspuru-guzik-group / atlas
  A brain for self-driving laboratories
  ☆45Updated 7 months ago
• scidatasoft / matgen
  The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …
  ☆11Updated 5 years ago
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 4 years ago
• argonne-lcf / molan
  Data analytics for molecular solids melting points
  ☆31Updated 2 years ago
• aspuru-guzik-group / Pasithea
  Deep Molecular Dreaming
  ☆25Updated last year
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆21Updated 3 years ago
• QChASM / Aaron
  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…
  ☆16Updated 5 years ago
• zhenpengyao / Supramolecular_VAE
  ☆35Updated 4 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• coleygroup / QM-augmented_GNN
  ☆21Updated 2 years ago
• s-a-malik / inorg-synth-graph
  Inorganic Reaction Prediction
  ☆11Updated last year
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆12Updated 5 years ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated 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
• kaist-amsg / imatgen
  image-based generative model for inverse design of solid state materials
  ☆42Updated 3 years ago
• ciankingston / mordred_descriptors
  ☆11Updated 4 years ago
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆13Updated 3 years ago
• LiQianxiao / CloudPoint-MachineLearning
  ☆14Updated 6 years ago
• Frank-LIU-520 / DeepMoleNet
  Deep learning for molecules quantum chemistry properties prediction
  ☆40Updated 4 years ago
• tsudalab / MDTS
  Materials Design by Monte Carlo Tree Search
  ☆35Updated 4 years ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆24Updated 6 months ago
• materials-data-facility / awesome-bayesian-optimization
  ☆44Updated last year
• xmwebb / GBCG
  ☆11Updated 7 years ago
• pnnl / mol_dgnn
  Molecular Dynamic Graph Neural Network
  ☆20Updated 4 years ago
• cgrambow / AutomaticReactionDiscovery
  Using quantum chemical computation to find important reactions without requiring human intuition.
  ☆18Updated 7 years ago
• croningp / reaction_learning
  ☆22Updated 6 years ago