tsudalab / BLOXLinks
BoundLess Objective-free eXploration (BLOX) for discovery of out-of-trend materials
☆24Updated 5 years ago
Alternatives and similar repositories for BLOX
Users that are interested in BLOX are comparing it to the libraries listed below
Sorting:
- 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
- Inorganic Reaction Prediction☆11Updated last year
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆14Updated 6 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆100Updated last year
- ☆14Updated 3 years ago
- Materials Design by Monte Carlo Tree Search☆35Updated 4 years ago
- Generative deep learning model for inorganic materials☆19Updated 2 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Updated 2 years ago
- ☆34Updated 2 months ago
- Statistical models to predict new materials☆14Updated 2 years ago
- Code to build a probabilistic predictive model for HSP☆37Updated 3 years ago
- Mirror of http://zeoplusplus.org/☆12Updated 7 years ago
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆16Updated 7 years ago
- Quantum mechanical descriptor generation☆55Updated 5 years ago
- ☆12Updated 5 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Updated 6 years ago
- A reinforcement learning library for material and molecule optimization☆31Updated last year
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- ☆35Updated 3 years ago
- Phoenics: Bayesian optimization for efficient experiment planning☆94Updated 6 years ago
- ☆21Updated 2 years ago
- Molecular Dynamic Graph Neural Network☆20Updated 4 years ago
- ☆12Updated 2 months ago
- OMNI-P2x: A universal neural network potential for excited states☆12Updated last month
- Automatic XRD classification for thin-film materials using CNNs, Class Activation Maps and Data Augmentation☆52Updated 5 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- A brain for self-driving laboratories☆45Updated 6 months ago