stewu5 / HighTCond_Polymer_iqspr
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
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆11Updated last year
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Updated 2 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 3 years ago
- ☆10Updated 2 years ago
- ☆17Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆11Updated 6 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆14Updated 10 months ago
- ☆15Updated 3 years ago
- ☆11Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- A Python library for prediction of polymeric material properties.☆16Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18Updated 6 years ago
- ☆18Updated 2 years ago
- ☆31Updated 4 years ago
- Amons-based quantum machine learning for quantum chemistry☆24Updated 2 years ago
- Graph Learning over Macromolecule Representations☆21Updated 2 years ago
- A web based application predicts water solubility of any given chemical compound known or unknown☆11Updated 3 years ago
- Deep Molecular Dreaming☆25Updated 10 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 5 months ago
- ☆14Updated 2 years ago
- Shared repo for trajectory analysis and infrastructure development☆18Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated 3 weeks ago
- Hückel model + JAX☆12Updated 2 years ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆16Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆19Updated 5 years ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆29Updated last month