Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in PyG.
☆20Aug 30, 2022Updated 3 years ago
Alternatives and similar repositories for iMolCLR
Users that are interested in iMolCLR are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Shows some of the ways molecule generation and optimization can go wrong☆17Jul 6, 2023Updated 2 years ago
- Structured Multi-task Learning for Molecular Property Prediction, AISTATS'22 (https://proceedings.mlr.press/v151/liu22e.html)☆14Jul 6, 2022Updated 3 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Apr 4, 2019Updated 7 years ago
- A JupyterLab plugin implementing the XSMILES visualization☆12Aug 7, 2023Updated 2 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.
- ☆11Aug 3, 2023Updated 2 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆31May 29, 2021Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆12Jan 17, 2020Updated 6 years ago
- ☆11Jun 4, 2021Updated 4 years ago
- ☆32Mar 14, 2021Updated 5 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- pains filter using rdktit☆11Mar 17, 2015Updated 11 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- Study materials about "Deep Learning for Molecular Applications".☆15Aug 5, 2019Updated 6 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆319Nov 4, 2023Updated 2 years ago
- GeneDisco is a benchmark suite for evaluating active learning algorithms for experimental design in drug discovery.☆40Jun 30, 2023Updated 2 years ago
- ☆16Jan 2, 2024Updated 2 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- ☆12Jun 3, 2019Updated 6 years ago
- Perception and labelling of stereogenic centres in chemical structures☆20Jan 30, 2024Updated 2 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 lightweight generic cheminformatics toolkit