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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 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
- ☆24Jun 23, 2021Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated 10 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- ☆22Jan 25, 2023Updated 3 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- ☆12Apr 12, 2026Updated 2 weeks ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- A deep reinforcement learning library for conformer generation.☆20Apr 15, 2024Updated 2 years ago
- Heteroscedastic Bayesian Optimisation in Numpy☆24Feb 15, 2023Updated 3 years ago
- Another Molecular String Representation☆10Apr 21, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆20Jun 21, 2022Updated 3 years ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- Create molecular hashes☆27Jul 18, 2019Updated 6 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Jan 17, 2022Updated 4 years ago
- A Library for Gaussian Processes in Chemistry☆251Oct 11, 2024Updated last year
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 4 months ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆81Jun 1, 2025Updated 11 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
- Materials from the 2022 UGM☆46Oct 31, 2022Updated 3 years ago
- Deep Learning tools For Biology☆10Apr 18, 2022Updated 4 years ago
- Reaction SMILES-AA mapping via language modelling☆29Sep 11, 2024Updated last year
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated last month
- Action sequence prediction for arbitrary chemical equations☆26Mar 29, 2021Updated 5 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆134Jul 29, 2021Updated 4 years ago
- active learning for accelerated high-throughput virtual screening☆204Jun 15, 2024Updated last year
- Python toolkit for resolving chemical schematic diagrams.☆44Apr 4, 2020Updated 6 years ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆91Mar 12, 2023Updated 3 years ago
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆13May 25, 2020Updated 5 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆89Jul 27, 2022Updated 3 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago