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
- 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
- A brain for self-driving laboratories☆44Updated 5 months ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- ☆12Updated 5 years ago
- Deep Molecular Dreaming☆25Updated last year
- Materials Design by Monte Carlo Tree Search☆35Updated 3 years ago
- Inorganic Reaction Prediction☆11Updated last year
- ☆21Updated 2 years ago
- ☆14Updated 6 years ago
- Computational Chemistry☆24Updated 4 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- image-based generative model for inverse design of solid state materials☆41Updated 3 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18Updated 7 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- A reinforcement learning library for material and molecule optimization☆31Updated last year
- ML4Chem: Machine Learning for Chemistry and Materials☆100Updated 11 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 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
- Graph Learning over Macromolecule Representations☆23Updated 2 years ago
- Probing the limitations of multimodal language models for chemistry and materials research☆20Updated last month
- SMARTS: 'regular expressions' for chemical structures☆21Updated 7 years ago
- ☆34Updated 2 months ago
- Generate 3D transition state geometries with GNNs☆15Updated 5 years ago
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 5 months ago
- ☆41Updated last year