List of Molecular and Material design using Generative AI and Deep Learning
☆938May 3, 2026Updated this week
Alternatives and similar repositories for papers-for-molecular-design-using-DL
Users that are interested in papers-for-molecular-design-using-DL are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Awesome papers related to generative molecular modeling and design.☆342Jul 20, 2025Updated 9 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆747Mar 31, 2026Updated last month
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆398Nov 16, 2023Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆503Jun 25, 2025Updated 10 months ago
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆45Aug 2, 2023Updated 2 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.
- List of papers about Proteins Design using Deep Learning☆1,923Updated this week
- Papers about Structure-based Drug Design (SBDD)☆147Sep 1, 2025Updated 8 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆233Apr 21, 2026Updated last week
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,502May 2, 2025Updated last year
- Plausibility checks for generated molecule poses.☆376Mar 7, 2026Updated last month
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆336Jan 10, 2024Updated 2 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆380Apr 17, 2024Updated 2 years ago
- List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fie…☆289Updated this week
- Official Repository for the Uni-Mol Series Methods☆1,098May 29, 2025Updated 11 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Awesome De novo drugs design papers☆92Nov 21, 2023Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,354Apr 24, 2026Updated last week
- Practical Cheminformatics Tutorials☆1,236Mar 31, 2026Updated last month
- ☆561Jul 10, 2022Updated 3 years ago
- Benchmarks for generative chemistry☆518Feb 11, 2024Updated 2 years ago
- ☆340Mar 24, 2024Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆202Feb 12, 2023Updated 3 years ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆157May 14, 2025Updated 11 months ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆537Jun 17, 2023Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆997Updated this week
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆966Jul 8, 2024Updated last year
- De Novo Drug Design with RNNs and Transformers☆181Feb 19, 2026Updated 2 months ago
- 3D_Molecular_Generation☆110Nov 23, 2024Updated last year
- ☆233May 23, 2024Updated last year
- ☆373May 24, 2025Updated 11 months ago
- Official repository for MolCRAFT series☆153Oct 27, 2025Updated 6 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆209Feb 15, 2025Updated last year
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆333Jul 20, 2021Updated 4 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.
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆175Mar 26, 2026Updated last month
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆239May 30, 2025Updated 11 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆285Jan 25, 2026Updated 3 months ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆839May 17, 2025Updated 11 months ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆72Jul 27, 2023Updated 2 years ago
- A deep learning framework for molecular docking☆905Feb 26, 2026Updated 2 months ago