LiQianxiao / CloudPoint-MachineLearningLinks
☆14Updated 6 years ago
Alternatives and similar repositories for CloudPoint-MachineLearning
Users that are interested in CloudPoint-MachineLearning are comparing it to the libraries listed below
Sorting:
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆14Updated 6 years ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated 5 months ago
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Updated 2 years ago
- Quantum mechanical descriptor generation☆55Updated 4 years ago
- BatteryDataExtractor: battery-aware text-mining software embedded with BERT models.☆19Updated 2 years ago
- ☆58Updated 2 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- python simulation interface for molecular modeling☆96Updated 3 years ago
- ☆18Updated last year
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- A reinforcement learning library for material and molecule optimization☆31Updated last year
- ☆21Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- ☆11Updated 5 months ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆17Updated last year
- ☆19Updated 6 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year
- Agent-based sequential learning software for materials discovery☆63Updated last year
- ☆89Updated 3 weeks ago
- Graph-based machine learning for chemical property prediction☆32Updated 6 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆23Updated 2 years ago
- Molecular Dynamic Graph Neural Network☆20Updated 4 years ago
- Code to build a probabilistic predictive model for HSP☆37Updated 3 years ago
- An open-source effort towards accessible polymer data☆37Updated 4 years ago
- ☆12Updated 6 years ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 6 years ago
- Graph Learning over Macromolecule Representations☆23Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- A brain for self-driving laboratories☆42Updated 3 months ago