This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)
☆51Sep 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:
- ☆569Jul 10, 2022Updated 3 years ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆414May 17, 2023Updated 3 years ago
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆38Jun 11, 2023Updated 3 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
- Guided Diffusion Model for Molecular Inverse Design☆21Nov 15, 2023Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Official code base for "General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design"☆14Jul 18, 2025Updated 11 months ago
- The official implementation of NeurIPS2024 paper "SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning."☆11May 28, 2025Updated last year
- Official codebase for Exact Energy-Guided Diffusion Sampling via Contrastive Energy Prediction☆35Nov 3, 2023Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆73Apr 17, 2024Updated 2 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆242May 30, 2025Updated 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 7 months ago
- Geometric Latent Diffusion Models for 3D Molecule Generation☆277Jun 9, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- 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
- A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.☆23Dec 9, 2023Updated 2 years ago
- Official Code for Guided Trajectory Generation with Diffusion Models for Offline Model-based Optimization (NIPS 2024)☆23Aug 15, 2024Updated last year
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆73Jul 27, 2023Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆252Apr 24, 2022Updated 4 years ago
- ☆38May 22, 2024Updated 2 years ago
- ☆21Dec 22, 2024Updated last year
- ☆34Feb 28, 2022Updated 4 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆343Jan 10, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement☆49Oct 28, 2023Updated 2 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆285Feb 10, 2024Updated 2 years ago
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆22Mar 26, 2024Updated 2 years ago
- Aligned Diffusion Schroedinger Bridges (UAI 2023)☆14Sep 18, 2025Updated 9 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆205Feb 12, 2023Updated 3 years ago
- ☆12Nov 22, 2024Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆59Sep 6, 2024Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆51Jul 17, 2023Updated 2 years ago
- LLM for Drug Editing, ICLR 2024☆161May 28, 2024Updated 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.
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆72Mar 5, 2026Updated 4 months ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆29Aug 20, 2024Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆106Jul 30, 2024Updated last year
- Code for our paper "Towards Principled Graph Transformers"☆13Oct 30, 2024Updated last year
- Official repository for GFACS☆36May 17, 2024Updated 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
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆32Dec 8, 2023Updated 2 years ago