MoleculeNet benchmark dataset & MolMapNet dataset
☆66Mar 29, 2022Updated 3 years ago
Alternatives and similar repositories for ChemBench
Users that are interested in ChemBench are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆145Oct 26, 2025Updated 5 months ago
- Code for KekuleScope☆11Nov 22, 2022Updated 3 years ago
- ☆191Mar 21, 2023Updated 3 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- ☆44Aug 28, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆146Jun 6, 2021Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆94Aug 25, 2021Updated 4 years ago
- ☆102Apr 28, 2020Updated 5 years ago
- ☆29Dec 19, 2022Updated 3 years ago
- ☆10Nov 17, 2020Updated 5 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Apr 13, 2021Updated 4 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Dec 10, 2024Updated last year
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- ☆14Sep 1, 2022Updated 3 years ago
- ☆29Jul 28, 2023Updated 2 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆55Feb 22, 2022Updated 4 years ago
- ☆13Nov 10, 2022Updated 3 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆488Oct 27, 2024Updated last year
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆246Apr 13, 2023Updated 2 years ago
- Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.☆17Apr 9, 2024Updated last year
- MolEnc: a molecular encoder using rdkit and OCaml.☆21Mar 10, 2026Updated 2 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Moleculenet.ai Datasets And Splits☆105Apr 29, 2021Updated 4 years ago
- ☆21Mar 27, 2021Updated 5 years ago
- Three-dimensional force fields fingerprints☆27Jan 11, 2022Updated 4 years ago
- Predicting protein-ligand binding sites using deep convolutional neural network☆52Sep 23, 2024Updated last year
- machine learning, molecular descriptor☆120Apr 10, 2023Updated 2 years ago
- ☆166Mar 14, 2024Updated 2 years ago
- Protein-compound affinity prediction through unified RNN-CNN☆153Jul 19, 2024Updated last year
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Dec 18, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,136Jun 10, 2024Updated last year
- ☆12Mar 15, 2026Updated last week
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆836May 17, 2025Updated 10 months ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Jul 17, 2023Updated 2 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆356Dec 22, 2022Updated 3 years ago
- A Data-Driven Approach to Predicting Successes and Failures of Clinical Trials☆21Oct 19, 2019Updated 6 years ago
- Benchmarks for generative chemistry☆508Feb 11, 2024Updated 2 years ago