Codebase for Evaluating Attribution for Graph Neural Networks.
☆85Mar 2, 2021Updated 5 years ago
Alternatives and similar repositories for graph-attribution
Users that are interested in graph-attribution are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Shaded 😎 quantile plots☆12Apr 14, 2022Updated 4 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 3 years ago
- Another Molecular String Representation☆11Aug 20, 2026Updated last month
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 4 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆35Jul 29, 2025Updated last year
- 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.
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- An experimental repo for experimenting with PyTorch models☆38Mar 24, 2023Updated 3 years ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆22May 11, 2023Updated 3 years ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 5 months ago
- metallocage construction and binding affinity calculations☆18May 30, 2023Updated 3 years ago
- Synthesis generative model☆48Apr 24, 2025Updated last year
- ☆24Jun 23, 2021Updated 5 years ago
- Natural language computational chemistry command line interface.☆46Feb 4, 2023Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Mass Spectrometry for Small Molecules using Deep Learning☆138Jun 30, 2021Updated 5 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆29Jan 16, 2024Updated 2 years ago
- Bayesian MPNNs for Molecular Property Prediction☆30Dec 30, 2020Updated 5 years ago
- Materiales del taller de Meta Aprendizaje de la RIIAA 2020.☆13Aug 26, 2020Updated 6 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆122Aug 19, 2026Updated last month
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- [WIP] Repository that scrapes and cleans data from: https://coronavirus.guanajuato.gob.mx/☆10Dec 8, 2022Updated 3 years ago
- The official implementation of the Molecule Attention Transformer.☆254Apr 1, 2020Updated 6 years ago
- ☆12Sep 9, 2020Updated 6 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.
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- Enable cheminformatics and quantum chemistry☆81Updated this week
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.☆15Jun 16, 2021Updated 5 years ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆136Jul 29, 2021Updated 5 years ago
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- Distributed Feedback-Looped Networks☆10Jan 15, 2020Updated 6 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
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago
- 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.
- A Working Group on connecting and advancing interoperability of efforts on automated extraction of metadata from materials and chemical f…☆14Nov 19, 2025Updated 10 months ago
- ☆39Aug 11, 2023Updated 3 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- ☆58Mar 22, 2022Updated 4 years ago
- ☆29Jul 28, 2023Updated 3 years ago
- Learning with uncertainty for biological discovery and design☆34Mar 24, 2023Updated 3 years ago
- [NeurIPS 2022] Explaining Graph Neural Networks with Structure-Aware Cooperative Games (GStarX)☆15Oct 20, 2022Updated 3 years ago