tsudalab / BLOX

Related projects ⓘ

Alternatives and complementary repositories for BLOX

• tsudalab / MDTS
  Materials Design by Monte Carlo Tree Search
  ☆34Updated 2 years ago
• stewu5 / HighTCond_Polymer_iqspr
  R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)
  ☆13Updated 5 years 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 4 years ago
• KanHatakeyama / Integrating-multiple-materials-science-projects
  ☆14Updated 2 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆32Updated 2 years ago
• pnnl / mol_dgnn
  Molecular Dynamic Graph Neural Network
  ☆19Updated 3 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆31Updated 2 years ago
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆24Updated 2 years ago
• coleygroup / QM-augmented_GNN
  ☆18Updated last year
• tsudalab / TSMD
  Tree Search Molecular Dynamics Simulation
  ☆10Updated 5 years ago
• argonne-lcf / molan
  Data analytics for molecular solids melting points
  ☆27Updated last year
• s-a-malik / inorg-synth-graph
  Inorganic Reaction Prediction
  ☆12Updated 3 months ago
• GLambard / inverse-molecular-design
  Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…
  ☆16Updated 6 years ago
• ihalage / analogmat
  Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.
  ☆10Updated last year
• IBM / polymer_property_prediction
  A Python library for prediction of polymeric material properties.
  ☆15Updated 2 years ago
• jyosa / MaPhi
  MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.
  ☆14Updated last year
• HouGroup / mdgo
  A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
  ☆24Updated 9 months ago
• jpjanet / ML-chem-workshop
  ☆8Updated 5 years ago
• muammar / ml4chem
  ML4Chem: Machine Learning for Chemistry and Materials
  ☆95Updated last year
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆10Updated 4 years ago
• Ramprasad-Group / copolymer_informatics
  Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks
  ☆10Updated 2 months ago
• markovmodel / pyemma_tutorials
  How to analyze molecular dynamics data with PyEMMA
  ☆72Updated 5 years ago
• originofmatter / MatGAN
  Generative deep learning model for inorganic materials
  ☆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.
  ☆32Updated 4 months ago
• tsudalab / ChemGE
  Population-based De Novo Molecule Generation, Using Grammatical Evolution
  ☆40Updated 3 years ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆25Updated 2 months ago
• NREL / polyID
  ☆13Updated last month
• msultan / vde_metadynamics
  Enhanced protein mutational sampling using time-lagged variational autoencoders
  ☆29Updated 6 years ago
• zhenpengyao / Supramolecular_VAE
  ☆31Updated 4 years ago