Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
☆153Mar 16, 2023Updated 3 years ago
Alternatives and similar repositories for deep-molecular-optimization
Users that are interested in deep-molecular-optimization are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆373May 24, 2025Updated 11 months ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- ☆178Apr 22, 2022Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆285Jan 25, 2026Updated 3 months ago
- ☆17Mar 11, 2023Updated 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. Zero configuration with optimized deployments.
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆97Aug 25, 2021Updated 4 years ago
- ☆136Nov 6, 2022Updated 3 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 9 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- ☆23Mar 11, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆65Sep 5, 2022Updated 3 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- A tool for retrosynthetic planning☆836Apr 13, 2026Updated last month
- Kinase-focused fragment library☆69Jan 28, 2026Updated 3 months ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- ☆67Mar 11, 2023Updated 3 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- Explainer for black box models that predict molecule properties☆351Apr 1, 2026Updated last month
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Interaction Fingerprints for protein-ligand complexes and more☆495Updated this week
- active learning for accelerated high-throughput virtual screening☆205Jun 15, 2024Updated last year
- ☆101Feb 24, 2025Updated last year
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical…☆36Feb 3, 2026Updated 3 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆210Feb 15, 2025Updated last year
- ☆14Jul 5, 2022Updated 3 years ago
- ☆22Sep 24, 2022Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆59Mar 16, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Descriptor computation(chemistry) and (optional) storage for machine learning☆279Oct 26, 2024Updated last year
- Practical Cheminformatics Blog Posts☆73Feb 10, 2026Updated 3 months ago
- Benchmarks for generative chemistry☆518Feb 11, 2024Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆81Jul 17, 2023Updated 2 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 5 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Feb 9, 2022Updated 4 years ago