Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"
☆31May 29, 2021Updated 5 years ago
Alternatives and similar repositories for MolEvol
Users that are interested in MolEvol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆54Feb 27, 2022Updated 4 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 3 years ago
- ☆10Dec 4, 2021Updated 4 years ago
- ☆18Apr 11, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- a protein descriptor for site prediction☆16Aug 9, 2019Updated 6 years ago
- Protein preparation for MD, made faster and easier !☆15Dec 18, 2023Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆205Feb 12, 2023Updated 3 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Aug 30, 2022Updated 3 years ago
- Display PackedPose objects, Pose objects, or PDB files within a Jupyter notebook and Google Colab☆11Jun 28, 2026Updated last week
- ☆77Sep 19, 2022Updated 3 years ago
- Code for our paper "Protein sequence design with a learned potential"☆34Aug 5, 2021Updated 4 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Guided Conditional Wasserstein GAN for De Novo Protein Design☆35Feb 23, 2021Updated 5 years ago
- ☆11Apr 25, 2021Updated 5 years ago
- ☆14Jun 4, 2021Updated 5 years ago
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆17Jul 17, 2023Updated 2 years ago
- Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space☆120Jul 9, 2021Updated 5 years ago
- ☆45Oct 30, 2022Updated 3 years ago
- E(3) equivariant graph neural network for PPI site prediction☆11Sep 18, 2023Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆440Jun 28, 2022Updated 4 years ago
- Demos of many Rosetta applications☆25Jun 10, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 6 months ago
- ☆12Feb 17, 2023Updated 3 years ago
- Learning protein representation for rigid-body docking☆22Nov 2, 2019Updated 6 years ago
- ☆18Mar 13, 2024Updated 2 years ago
- Python package and command line tool for epitope prediction☆54Aug 2, 2024Updated last year
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 years ago
- Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction☆13Jan 8, 2022Updated 4 years ago
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.☆29Nov 6, 2022Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆170Sep 29, 2022Updated 3 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.
- ☆55Feb 3, 2022Updated 4 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 10 months ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- ☆14Jan 11, 2022Updated 4 years ago
- Structural space exploration of AlphaFold DB☆12Oct 8, 2021Updated 4 years ago
- ☆77Sep 2, 2020Updated 5 years ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆28Nov 27, 2025Updated 7 months ago