A refined evaluation pipeline for 3D molecular generative models trained on GEOM-Drugs.
☆16Sep 10, 2025Updated last year
Alternatives and similar repositories for geom-drugs-3dgen-evaluation
Users that are interested in geom-drugs-3dgen-evaluation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated 2 months 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
- ☆10Feb 3, 2025Updated last year
- Official repository for MolCRAFT series☆160Oct 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.
- Molecular conformer generation using enhanced sampling methods☆21Jul 28, 2025Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆222Apr 26, 2026Updated 6 months ago
- ☆41Jun 30, 2024Updated 2 years ago
- ☆18Dec 3, 2025Updated 10 months ago
- Open source code for PepBFN.☆13Mar 4, 2026Updated 7 months ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆30Dec 2, 2025Updated 10 months ago
- RetroCast: A Unified Format for Multistep Retrosynthesis☆29Updated this week
- ☆15Jun 24, 2025Updated last year
- Diffusion-based molecule conformer generation☆47Apr 22, 2024Updated 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.
- ☆21Dec 5, 2024Updated last year
- Megalodon☆25Jul 22, 2025Updated last year
- ☆11Jan 26, 2026Updated 9 months ago
- A 3D Molecular Generation Framework for Data-driven Molecular Applications.☆20Sep 28, 2026Updated last month
- Efficient 3D molecular generation with flow-matching and Semla☆63Jun 3, 2026Updated 4 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆25Oct 2, 2024Updated 2 years ago
- ☆43Jun 3, 2025Updated last year
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆21Jun 19, 2025Updated last year
- A script for analysing well tempered metadynamics☆11Apr 8, 2021Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆57Nov 11, 2023Updated 2 years ago
- Official repository for K-Fold biomolecular structure prediction☆21Oct 13, 2026Updated 2 weeks ago
- ☆11May 22, 2024Updated 2 years ago
- Repository of computational biochemistry protocols for the Amber package☆12Oct 4, 2024Updated 2 years ago
- ☆14Aug 2, 2026Updated 2 months ago
- ☆10Jul 30, 2024Updated 2 years ago
- SBDD Benchmarking☆14Feb 18, 2025Updated last year
- ☆42Jun 24, 2024Updated 2 years ago
- ☆16Jul 27, 2021Updated 5 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆26May 18, 2024Updated 2 years ago
- ☆40Feb 20, 2026Updated 8 months ago
- [PNAS 2025] Code of "Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design".☆39Jul 17, 2026Updated 3 months ago