schwallergroup / chaosLinks
☆18Updated last year
Alternatives and similar repositories for chaos
Users that are interested in chaos are comparing it to the libraries listed below
Sorting:
- ☆10Updated 4 months ago
- ☆12Updated last year
- rule-based virtual polymer library generator☆41Updated 2 weeks ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 11 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆30Updated 11 months ago
- fastsolv python package, website, and paper code☆20Updated this week
- Reinforcement learning prioritizes general applicability in reaction optimization☆22Updated 5 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 10 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- ☆31Updated 3 weeks ago
- ☆58Updated 2 years ago
- ☆18Updated last year
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆20Updated 2 years ago
- A Python library for prediction of polymeric material properties.☆18Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆77Updated last month
- Multimodal aid for mining of chemical reactions from PDFs☆24Updated last month
- ☆20Updated 5 months ago
- Automagically resolve the best structure for molecules across several databases from identifiers☆17Updated this week
- Message Passing Neural Networks for Molecule Property Prediction☆44Updated 2 years ago
- ☆15Updated 3 years ago
- Python program for modelling and simulating polymers.☆39Updated 2 weeks ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆19Updated 4 months ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆57Updated 3 weeks ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆20Updated 2 months ago