A collection of AI for Drug Design related papers and corresponding code sources (in progress).
☆18Feb 25, 2022Updated 4 years ago
Alternatives and similar repositories for awesome-AI4Drug-papers
Users that are interested in awesome-AI4Drug-papers are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- ☆20Oct 26, 2024Updated last year
- calculating RMSD between 2 conformers with different atom names☆13Jan 13, 2021Updated 5 years ago
- WiFiTe - Unlock any WiFi☆10Jul 24, 2024Updated 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.
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 6 years ago
- Convergent motifs for binding sites☆27Dec 8, 2022Updated 3 years ago
- Personal course notes (in Chinese) for THU CST.☆13Jun 23, 2018Updated 8 years ago
- EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks☆31Mar 30, 2026Updated 5 months ago
- ☆12Aug 13, 2022Updated 4 years ago
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆21Jun 7, 2021Updated 5 years ago
- Towards Better Graph Representation Learning with Parameterized Decomposition & Filtering☆13Aug 22, 2023Updated 3 years ago
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆60Oct 7, 2025Updated 11 months 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.
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆51Sep 9, 2024Updated 2 years ago
- Useful bash scripts collection on Mac OSX.(实用的命令行脚本)☆14Nov 27, 2021Updated 4 years ago
- Learning route of some programmer☆11Jan 12, 2026Updated 8 months ago
- My undergraduate projects at THU-CST☆14Jun 27, 2022Updated 4 years ago
- Public repository of Google Colab notebooks to use with Phenix☆12Mar 19, 2025Updated last year
- DeePred-BBB is a deep Neural network-based model for prediction of blood brain barrier permeability of compounds using Simplified Molecul…☆28Apr 23, 2023Updated 3 years ago
- ☆18Mar 13, 2024Updated 2 years ago
- ☆10Jul 7, 2022Updated 4 years ago
- Official Pytorch implementation of Chromatic Graph Transformers☆10Jun 14, 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.
- Top-tier conference papers on out-of-distribution detection☆11Jun 22, 2023Updated 3 years ago
- ☆13Jul 29, 2023Updated 3 years ago
- ☆15Jan 5, 2026Updated 8 months ago
- Exemplar Guided Deep Neural Network for Spatial Transcriptomics Analysis of Gene Expression Prediction☆21Oct 20, 2023Updated 2 years ago
- Learning to Segment Human Body Parts with Synthetically Trained Deep Convolutional Networks☆12Mar 17, 2021Updated 5 years ago
- ☆22Mar 15, 2025Updated last year
- ☆12Aug 7, 2024Updated 2 years ago
- A script able to extract ligands from pdb structure(s) and remove them from the original structure. The ligands are identified according …☆15Jul 13, 2022Updated 4 years ago
- ☆16Aug 8, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆13Jul 11, 2023Updated 3 years ago
- ☆28Dec 13, 2023Updated 2 years ago
- ☆11Aug 3, 2021Updated 5 years ago
- ☆18Feb 27, 2024Updated 2 years ago
- Code for WWW'26 paper: Hi-GMAE: Hierarchical Graph Masked Autoencoders☆13Feb 8, 2025Updated last year
- model builder for molecular dynamics simulations☆16Feb 16, 2023Updated 3 years ago
- few-shot compound activity regression☆12Aug 19, 2024Updated 2 years ago