This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)
☆53Sep 14, 2023Updated 2 years ago
Alternatives and similar repositories for EEGSDE
Users that are interested in EEGSDE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆572Jul 10, 2022Updated 4 years ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆417May 17, 2023Updated 3 years ago
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆39Jun 11, 2023Updated 3 years ago
- Guided Diffusion Model for Molecular Inverse Design☆21Nov 15, 2023Updated 2 years ago
- Official implementation for "EGSDE: Unpaired Image-to-Image Translation via Energy-Guided Stochastic Differential Equations" (NIPS 2022)☆237Apr 27, 2023Updated 3 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.
- Official code base for "General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design"☆15Jul 18, 2025Updated last year
- Official codebase for Exact Energy-Guided Diffusion Sampling via Contrastive Energy Prediction☆35Nov 3, 2023Updated 2 years ago
- The official implementation of NeurIPS2024 paper "SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning."☆11May 28, 2025Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆74Apr 17, 2024Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆243May 30, 2025Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- Official codebase for Exact Energy-Guided Diffusion Sampling via Contrastive Energy Prediction (ICML 2023)☆55Aug 26, 2023Updated 2 years ago
- G-SchNet extension for SchNetPack☆64Nov 13, 2025Updated 9 months ago
- Code for the paper Analytic-DPM: an Analytic Estimate of the Optimal Reverse Variance in Diffusion Probabilistic Models (ICLR 2022 Outsta…☆173May 18, 2022Updated 4 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.
- Geometric Latent Diffusion Models for 3D Molecule Generation☆274Jun 9, 2023Updated 3 years ago
- A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.☆22Dec 9, 2023Updated 2 years ago
- ☆15Feb 19, 2025Updated last year
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆73Jul 27, 2023Updated 3 years ago
- GEOM: Energy-annotated molecular conformations☆253Apr 24, 2022Updated 4 years ago
- ☆21Dec 22, 2024Updated last year
- A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.☆17Updated this week
- ☆38May 22, 2024Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆346Jan 10, 2024Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆34Feb 28, 2022Updated 4 years ago
- NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement☆49Oct 28, 2023Updated 2 years ago
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆22Mar 26, 2024Updated 2 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆288Feb 10, 2024Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- ☆12Nov 22, 2024Updated last year
- Aligned Diffusion Schroedinger Bridges (UAI 2023)☆14Sep 18, 2025Updated 10 months ago
- Official Code for Guided Trajectory Generation with Diffusion Models for Offline Model-based Optimization (NIPS 2024)☆23Aug 15, 2024Updated 2 years ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆106Jul 30, 2024Updated 2 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.
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆51Jul 17, 2023Updated 3 years ago
- LLM for Drug Editing, ICLR 2024☆161May 28, 2024Updated 2 years ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆61Sep 6, 2024Updated last year
- Code for our paper "Towards Principled Graph Transformers"☆13Oct 30, 2024Updated last year
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆33Dec 8, 2023Updated 2 years ago
- Official implementation for Estimating the Optimal Covariance with Imperfect Mean in Diffusion Probabilistic Models (ICML 2022), and a re…☆109Jun 17, 2022Updated 4 years ago
- Official repository for GFACS☆37May 17, 2024Updated 2 years ago