A curated list of papers related to molecular diffusion models.
☆111Apr 10, 2026Updated 6 months ago
Alternatives and similar repositories for awesome-molecular-diffusion-models
Users that are interested in awesome-molecular-diffusion-models are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [ICLR 2025] The source code of "MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra"☆20Apr 19, 2025Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆19Apr 16, 2025Updated last year
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆115Jun 3, 2025Updated last year
- AI-native molecular docking framework unified with site binding, conformation sampling and scoring☆21Oct 14, 2026Updated 2 weeks ago
- ☆14Aug 27, 2025Updated last year
- 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.
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆222Apr 26, 2026Updated 6 months ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆323Apr 13, 2026Updated 6 months ago
- AIDD-101☆34Jan 24, 2026Updated 9 months ago
- ☆12Oct 23, 2025Updated last year
- Diffusion model for 3D molecule generation that combines a classifiable diffusion model, Diffusion Transformer, with multihead equivarian…☆12Mar 12, 2025Updated last year
- Source code for ICLR2025 paper "NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation".☆93Aug 23, 2025Updated last year
- This is an active learning framework that uses single-ended growing string method and neural networks to build machine learning forcefiel…☆14Sep 5, 2025Updated last year
- ☆576Jul 10, 2022Updated 4 years ago
- Multi-domain Distribution Learning for De Novo Drug Design☆171Jan 26, 2026Updated 9 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆33Apr 25, 2025Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆100Mar 2, 2023Updated 3 years ago
- Research repository to the publication: Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molec…☆14Apr 2, 2024Updated 2 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆18Nov 6, 2025Updated 11 months ago
- Structure-based fragment identification in latent space☆32Mar 4, 2026Updated 7 months ago
- Official implementation of the paper ChefNMR: "Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra" (NeurIP…☆25Dec 11, 2025Updated 10 months ago
- ☆14Jan 13, 2025Updated last year
- [OPEN Survey] A collection of papers on XRD-based crystal structure identification and analysis.☆26Jul 14, 2026Updated 3 months ago
- Prediction of tandem mass spectra from 3D molecular conformations☆24Aug 12, 2026Updated 2 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Code for ICLR'24 Paper "Decoupling Weighing and Selecting for Integrating Multiple Graph Pre-training Tasks"☆11Mar 12, 2024Updated 2 years ago
- [EMNLP 2023] ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction.☆23Jan 28, 2024Updated 2 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- [arXiv 2025] Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey☆52Nov 6, 2025Updated 11 months ago
- Implementations of 'Discrete-state Continuous-time Diffusion for Graph Generation', NeurIPS'24.☆14Oct 5, 2025Updated last year
- ☆17Sep 28, 2026Updated last month
- [KDD 2026] Chem-R: Learning to Reason as a Chemist☆32Oct 19, 2025Updated last year
- Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods☆42Apr 15, 2026Updated 6 months ago
- Codes for our paper "UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design" (ICML 2025)☆99Dec 7, 2025Updated 10 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Geometric-facilitated Denoising Diffusion Model for 3D Molecule Generation☆10Jan 14, 2024Updated 2 years ago
- The source code of "DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Models"☆11Oct 18, 2026Updated last week
- ☆22Dec 15, 2024Updated last year
- Awesome-Biomolecule-Language-Cross-Modeling: a curated list of resources for paper "Leveraging Biomolecule and Natural Language through M…☆262Mar 5, 2026Updated 7 months ago
- ☆14Updated this week
- ☆16Jul 21, 2026Updated 3 months ago
- Accompanying code for the ICML'23 paper "Unscented Autoencoder", authored by Faris Janjos, Lars Rosenbaum, Maxim Dolgov, and J. Marius Zo…☆10Sep 14, 2023Updated 3 years ago