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:
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Updated 2 years ago
- Inorganic Reaction Prediction☆11Updated last year
- ☆34Updated last month
- 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
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Materials Design by Monte Carlo Tree Search☆35Updated 3 years ago
- ☆12Updated 5 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Helpers for working with pymatgen structure graphs.☆12Updated 8 months ago
- ☆20Updated 6 years ago
- A brain for self-driving laboratories☆43Updated 5 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Molecular Dynamic Graph Neural Network☆20Updated 4 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Probing the limitations of multimodal language models for chemistry and materials research☆20Updated 3 weeks ago
- Deep Molecular Dreaming☆25Updated last year
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 4 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last year
- Graph Learning over Macromolecule Representations☆23Updated 2 years ago
- ☆11Updated 3 years ago
- ☆34Updated 3 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- image-based generative model for inverse design of solid state materials☆41Updated 3 years ago
- ☆20Updated 2 years ago
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Updated last year