Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction
☆21Jun 19, 2025Updated last year
Alternatives and similar repositories for AGDIFF
Users that are interested in AGDIFF are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago
- ML-based molecular representation models using PyTorch☆16Feb 25, 2026Updated 5 months ago
- ☆16Oct 27, 2024Updated last year
- A refined evaluation pipeline for 3D molecular generative models trained on GEOM-Drugs.☆16Sep 10, 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.
- Introduction to cyclic peptide simulations and our group's protocols.☆18Sep 21, 2023Updated 2 years ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆30Mar 7, 2025Updated last year
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆93Oct 6, 2025Updated 10 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- Contrastive learning and pre-trained encoder (CLAPE) for protein-small molecules binding (SMB) sites prediction☆19Aug 22, 2024Updated last year
- Python package for InfoAlign☆13Oct 14, 2024Updated last year
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 8 months ago
- ☆40Feb 20, 2026Updated 5 months ago
- 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.
- gpu implementation mopac☆16Oct 11, 2025Updated 9 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion☆23Aug 13, 2024Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated 2 years ago
- Multi-Task Topological Laplacian deep learning model that predicts binding free energy changes upon mutation☆13Dec 13, 2024Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- SECD machine and Lispkit Lisp compiler, in Python☆10Oct 25, 2017Updated 8 years ago
- [PNAS 2025] Code of "Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design".☆39Jul 17, 2026Updated 3 weeks ago
- P2DFlow: A Protein Ensemble Generative Model with SE(3) Flow Matching☆46May 22, 2025Updated last year
- 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.
- MCP server for Rosetta/PyRosetta and Biotite: give your AI coding agent expert-level knowledge of protein modeling and design - ask naive…☆18Apr 5, 2026Updated 4 months ago
- This is the repository of the EnviroDetaNet☆14Sep 3, 2024Updated last year
- Benchmark and reference set for conformational energies in peptides☆12Oct 10, 2018Updated 7 years ago
- A geometric deep learning model for predicting molecular tensorial properties and selected spectra with high accurately and efficiency☆14Nov 10, 2024Updated last year
- De novo drug design with deep interactome learning☆21Mar 19, 2026Updated 4 months ago
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- ☆15Aug 8, 2025Updated last year
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 4 months ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆40Jul 16, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Data and code required to reach the main conclusions of the fastsmcg paper☆11Sep 19, 2023Updated 2 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- 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
- MASS-SPEC ATTENDS TO DE NOVO MOLECULAR GENERATION☆20Sep 23, 2025Updated 10 months ago
- MOPAC wrapper providing the PM6-ML correction☆24Mar 23, 2026Updated 4 months ago
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆16Mar 29, 2026Updated 4 months ago
- Conformational sampling for highly flexible proteins☆15Jan 31, 2025Updated last year