Data analytics for molecular solids melting points
☆31Feb 5, 2023Updated 3 years ago
Alternatives and similar repositories for molan
Users that are interested in molan are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Dataset and code for "Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity"☆28Apr 24, 2023Updated 3 years ago
- The MDF Connect Client is the Python client to easily submit datasets to MDF Connect.☆10Jun 22, 2026Updated last month
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆31Oct 14, 2021Updated 4 years ago
- An extensible library of tools that extract metadata from scientific files☆15Jan 9, 2023Updated 3 years ago
- Simple to use transport measurement code☆14Feb 27, 2020Updated 6 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.
- A crystal structure finder written in PyQt5 and Python3☆15Aug 6, 2026Updated last week
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 6 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- ☆14Feb 18, 2022Updated 4 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated 2 years ago
- ☆18Aug 27, 2020Updated 5 years ago
- Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)☆14Jun 20, 2018Updated 8 years ago
- ⟨𝜑|𝜓⟩.vue - a Vue-based visualization of quantum states and operations☆34Oct 27, 2023Updated 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.
- ☆21Mar 14, 2023Updated 3 years ago
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated 2 years ago
- tmQM dataset files☆75Mar 17, 2025Updated last year
- ☆10May 6, 2021Updated 5 years ago
- Deep learning for molecules quantum chemistry properties prediction☆39Apr 14, 2021Updated 5 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆25Oct 12, 2022Updated 3 years ago
- Platforms to predict reactivity for substitution reactions.☆23May 8, 2021Updated 5 years ago
- a place for semiconductor models☆14Mar 5, 2018Updated 8 years ago
- Machine learning desktop application for molecular property prediction and analysis☆23Aug 30, 2025Updated 11 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆29Feb 25, 2022Updated 4 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆27Feb 9, 2024Updated 2 years ago
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆18Jun 28, 2022Updated 4 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- Python package for the ASKCOS platform for prediction of chemical reactivity☆25Feb 24, 2022Updated 4 years ago
- Machine learning tools for Chemistry☆10Jan 5, 2018Updated 8 years ago
- Text mining of chemical reactions☆113Nov 10, 2024Updated last year
- Python package for working with nucleic acid structural designs.☆16Apr 24, 2018Updated 8 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.
- COMP6 Benchmark dataset for ML potentials☆42Jul 9, 2018Updated 8 years ago
- ROCC: Reinforcement learning for the Optimisation of Co-Cultures☆13Nov 17, 2020Updated 5 years ago
- Deep and machine learning for atomic-scale and mesoscale data☆13Jun 23, 2025Updated last year
- Compile and install Julia (Julia version of ruby-build)☆11Jul 14, 2021Updated 5 years ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆15Jan 31, 2025Updated last year
- List of papers on robust Bayesian optimization☆17Dec 2, 2021Updated 4 years ago
- Guides and code snippets for integrating external devices with Opentrons☆31Aug 30, 2023Updated 2 years ago