SergeiVKalinin / AutomatedExperiment_Summer2023Links
The summer training course on the Bayesian Optimization
☆28Updated 2 years ago
Alternatives and similar repositories for AutomatedExperiment_Summer2023
Users that are interested in AutomatedExperiment_Summer2023 are comparing it to the libraries listed below
Sorting:
- ☆58Updated 2 years ago
- ☆44Updated last year
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆66Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- A brain for self-driving laboratories☆45Updated 7 months ago
- ☆35Updated 6 months ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆19Updated last year
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- ☆19Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Bou…☆24Updated 3 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago
- ☆64Updated last year
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- An overview of literature that discusses the use of machine learning for atomistic simulations☆45Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Quantum mechanical descriptor generation☆55Updated 5 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- ☆17Updated last year
- ☆15Updated 2 years ago
- The Block Copolymer Phase Behavior Database (BCDB)☆20Updated last year
- ☆35Updated 4 months ago
- Python program for modelling and simulating polymers.☆39Updated 3 weeks ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆30Updated last month
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆45Updated last year
- rule-based virtual polymer library generator☆47Updated 3 weeks ago
- An elementary MD simulation program written in python☆24Updated 4 years ago