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:
- Materials Design by Monte Carlo Tree Search☆34Updated 3 years ago
- 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
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Updated 2 years ago
- Inorganic Reaction Prediction☆12Updated 11 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆38Updated 2 years ago
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- ☆14Updated 2 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Updated 2 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆44Updated 2 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Molecular Dynamic Graph Neural Network☆19Updated 3 years ago
- ☆16Updated 5 years ago
- Mirror of http://zeoplusplus.org/☆9Updated 7 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆64Updated 5 years ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Updated 6 years ago
- A brain for self-driving laboratories☆39Updated last month
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆16Updated 7 years ago
- A program to automatically generate volcano plots for catalysis.☆13Updated 6 months ago
- ☆19Updated 2 years ago
- Bayesian optimization used for kuka workflow☆19Updated 2 years ago
- Amons-based quantum machine learning for quantum chemistry☆24Updated 3 years ago
- ☆8Updated 5 years ago
- Python wrapper for packmol molecule packing program☆11Updated 9 years ago
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆14Updated 6 years ago
- ☆15Updated 3 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆97Updated 6 months ago
- Codebase to drive the Perovskite Automated Spin Coat Assembly Line (PASCAL) in the Fenning research group.☆16Updated this week