schwallergroup / chaos
☆18Updated 9 months ago
Alternatives and similar repositories for chaos
Users that are interested in chaos are comparing it to the libraries listed below
Sorting:
- Reinforcement learning prioritizes general applicability in reaction optimization☆20Updated 2 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆27Updated 8 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 7 months ago
- ☆11Updated last year
- rule-based virtual polymer library generator☆36Updated last week
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated 3 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- ☆14Updated 5 months ago
- A repository for evaluating single-step retrosynthesis algorithms☆17Updated 9 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- ☆29Updated 9 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 8 months ago
- metallocage construction and binding affinity calculations☆15Updated last year
- ☆13Updated 4 months ago
- ☆10Updated last month
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆26Updated last month
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated last week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆22Updated last month
- ☆18Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated 2 weeks ago
- Basic sanity checks for MOFs.☆26Updated last year
- ☆19Updated 2 years ago
- fastsolv python package, website, and paper code☆17Updated 2 weeks ago
- Zero Shot Molecular Generation via Similarity Kernels☆20Updated 2 weeks ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆11Updated last year
- a curated list of resources for everyone interested in learning about digital chemistry☆23Updated last month
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago