Library for training Gaussian Processes on Molecules
☆36Jan 28, 2022Updated 4 years ago
Alternatives and similar repositories for FlowMO
Users that are interested in FlowMO are comparing it to the libraries listed below
Sorting:
- (inactive) A web application client for chemical data analysis and visualization.☆17Jun 22, 2022Updated 3 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Dec 8, 2022Updated 3 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- Another Molecular String Representation☆10Feb 14, 2026Updated 2 weeks ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆12Sep 19, 2025Updated 5 months ago
- A deep reinforcement learning library for conformer generation.☆20Apr 15, 2024Updated last year
- Make valid molecular graphs!☆23Mar 8, 2024Updated last year
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated 8 months ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- ☆21Jun 21, 2022Updated 3 years ago
- ☆21Jan 25, 2023Updated 3 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- Heteroscedastic Bayesian Optimisation in Numpy☆23Feb 15, 2023Updated 3 years ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 2 months ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- A Library for Gaussian Processes in Chemistry☆249Oct 11, 2024Updated last year
- ☆16Jan 30, 2022Updated 4 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Oct 4, 2024Updated last year
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- Create molecular hashes☆27Jul 18, 2019Updated 6 years ago
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 2 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated 3 weeks ago
- Materials from the 2022 UGM☆46Oct 31, 2022Updated 3 years ago
- ☆38Aug 11, 2023Updated 2 years ago
- A graph database tool for experimental data in materials science and chemistry.☆19Jan 7, 2025Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆80Jun 1, 2025Updated 9 months ago
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- A validating SMILES parser, with support for incomplete SMILES☆29Jan 14, 2025Updated last year
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Sep 17, 2020Updated 5 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 3 months ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago