schwallergroup / chaosLinks
☆19Updated last year
Alternatives and similar repositories for chaos
Users that are interested in chaos are comparing it to the libraries listed below
Sorting:
- ☆11Updated 2 months ago
- ☆14Updated 2 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- ☆35Updated 4 months ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆22Updated 9 months ago
- Accelerating Bayesian reaction optimization with limited data☆10Updated 2 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- A Python library for prediction of polymeric material properties.☆22Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆58Updated 2 years ago
- ☆10Updated 5 months ago
- metallocage construction and binding affinity calculations☆16Updated 2 years ago
- Multimodal aid for mining of chemical reactions from PDFs☆32Updated 5 months ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆19Updated last year
- Agentic framework for computational chemistry and materials science workflows☆42Updated this week
- ☆18Updated last year
- fastsolv python package, website, and paper code☆38Updated 3 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆41Updated 8 months ago
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆23Updated last year
- This is the repository corresponding to the TS-tools project.☆25Updated 3 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆33Updated 2 months ago
- rule-based virtual polymer library generator☆47Updated 2 months ago
- A brain for self-driving laboratories☆45Updated 6 months ago
- hierachical automation of the natural sciences☆23Updated 9 months ago
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆65Updated 2 weeks ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 5 months ago