Codebase for Evaluating Attribution for Graph Neural Networks.
β83Mar 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:
- Workshop for GNN at RIIAAβ21Aug 25, 2021Updated 4 years ago
- Shaded π quantile plotsβ12Apr 14, 2022Updated 4 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physicsβ13Jul 29, 2023Updated 2 years ago
- Another Molecular String Representationβ10Updated this week
- (inactive) A web application client for chemical data analysis and visualization.β18Jun 22, 2022Updated 3 years ago
- Managed Database hosting by DigitalOcean β’ AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paperβ32Jul 29, 2025Updated 8 months ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital β¦β22May 11, 2023Updated 2 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163β15Oct 11, 2022Updated 3 years ago
- Common molecule fragments for visualization in Avogadroβ17Apr 1, 2026Updated 2 weeks ago
- An experimental repo for experimenting with PyTorch modelsβ38Mar 24, 2023Updated 3 years ago
- metallocage construction and binding affinity calculationsβ16May 30, 2023Updated 2 years ago
- Synthesis generative modelβ47Apr 24, 2025Updated 11 months ago
- β24Jun 23, 2021Updated 4 years ago
- Natural language computational chemistry command line interface.β46Feb 4, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient β’ AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- https://arxiv.org/abs/2102.11439β21Apr 13, 2021Updated 5 years ago
- Mass Spectrometry for Small Molecules using Deep Learningβ135Jun 30, 2021Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)β28Jan 16, 2024Updated 2 years ago
- Bayesian MPNNs for Molecular Property Predictionβ30Dec 30, 2020Updated 5 years ago
- Materiales del taller de Meta Aprendizaje de la RIIAA 2020.β13Aug 26, 2020Updated 5 years ago
- fast functionalisation of moleculesβ39Nov 8, 2021Updated 4 years ago
- Extracting medicinal chemistry intuition via preference machine learningβ118Oct 31, 2023Updated 2 years ago
- The official implementation of the Molecule Attention Transformer.β252Apr 1, 2020Updated 6 years ago
- β12Sep 9, 2020Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient β’ AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Library for training Gaussian Processes on Moleculesβ36Jan 28, 2022Updated 4 years ago
- Yet another ML method comparisonβ16Nov 20, 2022Updated 3 years ago
- quantum chemistry common driver and databasesβ16Dec 6, 2022Updated 3 years ago
- A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.β13Jun 16, 2021Updated 4 years ago
- Enable cheminformatics and quantum chemistryβ78Jan 11, 2024Updated 2 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtmlβ¦β51Dec 8, 2022Updated 3 years ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screeβ¦β133Jul 29, 2021Updated 4 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.β48Mar 2, 2021Updated 5 years ago
- β38Aug 11, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- [WIP] Repository that scrapes and cleans data from: https://coronavirus.guanajuato.gob.mx/β10Dec 8, 2022Updated 3 years ago
- Make valid molecular graphs!β23Mar 8, 2024Updated 2 years ago
- Distributed Feedback-Looped Networksβ10Jan 15, 2020Updated 6 years ago
- β58Mar 22, 2022Updated 4 years ago
- β29Jul 28, 2023Updated 2 years ago
- [NeurIPS 2022] Explaining Graph Neural Networks with Structure-Aware Cooperative Games (GStarX)β14Oct 20, 2022Updated 3 years ago
- Learning with uncertainty for biological discovery and designβ34Mar 24, 2023Updated 3 years ago