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 4 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 5 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 6 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Autonomous characterization of molecular compounds from small datasets without descriptors☆46Jun 25, 2025Updated last year
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 4 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Heteroscedastic Bayesian Optimisation in Numpy☆24Feb 15, 2023Updated 3 years ago
- ☆23Jan 25, 2023Updated 3 years ago
- ☆14Apr 12, 2026Updated 6 months ago
- Another Molecular String Representation☆11Oct 22, 2026Updated last week
- ☆24Nov 10, 2020Updated 5 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆20Jun 21, 2022Updated 4 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 8 months ago
- ☆13Oct 21, 2018Updated 8 years ago
- Create molecular hashes☆27Jul 18, 2019Updated 7 years ago
- Python toolkit for resolving chemical schematic diagrams.☆46Apr 4, 2020Updated 6 years ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆90Mar 12, 2023Updated 3 years ago
- A deep reinforcement learning library for conformer generation.☆21Apr 15, 2024Updated 2 years ago
- A Library for Gaussian Processes in Chemistry☆258Oct 11, 2024Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆136Jul 29, 2021Updated 5 years ago
- A high performance mapping class to construct ElM2D plots from large datasets of inorganic compositions.☆10Oct 8, 2026Updated 3 weeks ago
- ☆12Aug 14, 2025Updated last year
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Updated this week
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 3 years ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- Extraction of action sequences from experimental procedures☆42Oct 13, 2023Updated 3 years ago
- Molecular Hypergraph Neural Network☆44Jul 4, 2025Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Mordred port in cpp☆59Aug 26, 2026Updated 2 months ago
- ☆11Jan 5, 2022Updated 4 years ago
- Paper: Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning☆10Jun 26, 2020Updated 6 years ago
- Materials from the 2022 UGM☆46Oct 31, 2022Updated 4 years ago
- Deep Learning tools For Biology☆10Apr 18, 2022Updated 4 years ago
- ☆15Jun 8, 2022Updated 4 years ago
- metallocage construction and binding affinity calculations☆18May 30, 2023Updated 3 years ago