VlachosGroup / nextorchLinks
Experimental design and Bayesian optimization library in Python/PyTorch
☆52Updated last year
Alternatives and similar repositories for nextorch
Users that are interested in nextorch are comparing it to the libraries listed below
Sorting:
- ☆58Updated 2 years ago
- A brain for self-driving laboratories☆42Updated 2 months ago
- Quantum mechanical descriptor generation☆55Updated 4 years ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆88Updated 8 months ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated 4 months ago
- ☆18Updated last year
- Optimising chemical reactions using machine learning☆133Updated 11 months ago
- ☆31Updated 3 weeks ago
- Code to build a probabilistic predictive model for HSP☆37Updated 3 years ago
- Experimental Design via Bayesian Optimization☆147Updated 3 years ago
- A reinforcement learning library for material and molecule optimization☆31Updated last year
- ☆41Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆44Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆20Updated 2 years ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆17Updated last year
- Phoenics: Bayesian optimization for efficient experiment planning☆93Updated 6 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- ☆10Updated 4 months ago
- Benchmarking human and machine learning performance.☆34Updated 5 years ago
- rule-based virtual polymer library generator☆41Updated 2 weeks ago
- Python code to control laboratory hardware and perform Bayesian reaction optimization on the MIT Make-It system for chemical synthesis☆17Updated 3 years ago
- Better Data Splits for Machine Learning☆84Updated last week
- Reinforcement learning prioritizes general applicability in reaction optimization☆22Updated 5 months ago
- An open-source effort towards accessible polymer data☆36Updated 4 years ago
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆57Updated 2 weeks ago
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆12Updated 11 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated last month
- A Python library for prediction of polymeric material properties.☆18Updated 3 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆77Updated last month
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago