stewu5 / HighTCond_Polymer_iqsprLinks
R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)
☆14Updated 6 years ago
Alternatives and similar repositories for HighTCond_Polymer_iqspr
Users that are interested in HighTCond_Polymer_iqspr are comparing it to the libraries listed below
Sorting:
- A brain for self-driving laboratories☆40Updated last month
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- ☆10Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆19Updated 6 years ago
- ☆32Updated 4 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- ☆14Updated 6 years ago
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Updated 2 years ago
- Deep Molecular Dreaming☆26Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- ☆31Updated 3 years ago
- A reinforcement learning library for material and molecule optimization☆31Updated last year
- ☆40Updated last year
- ChemDataWriter is a transformer-based library for automatically generating research books in the chemistry area.☆14Updated last year
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- ☆19Updated 2 years ago
- Golem: an algorithm for robust experiment and process optimization☆18Updated 4 years ago
- A Python library for prediction of polymeric material properties.☆18Updated 3 years ago
- Molecular Dynamic Graph Neural Network☆19Updated 3 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 4 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- ☆10Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆41Updated 2 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- An open-source effort towards accessible polymer data☆35Updated 4 years ago
- Materials Design by Monte Carlo Tree Search☆34Updated 3 years ago
- ☆18Updated 11 months ago
- ML4Chem: Machine Learning for Chemistry and Materials☆98Updated 7 months ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated 3 months ago