DirectMolecularConfGen / DMCG
☆51Updated 2 years ago
Alternatives and similar repositories for DMCG:
Users that are interested in DMCG are comparing it to the libraries listed below
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆62Updated 11 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆61Updated 3 months ago
- ☆38Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆45Updated 3 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated last year
- 3D_Molecular_Generation☆85Updated 3 months ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆29Updated 5 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆46Updated last year
- ☆45Updated 4 years ago
- ☆22Updated last year
- ☆32Updated 3 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆41Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆41Updated 8 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆32Updated 2 years ago
- generative model for drug discovery☆59Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆52Updated last year
- Papers about Structure-based Drug Design (SBDD)☆96Updated 3 months ago
- ☆32Updated 2 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆43Updated 7 months ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆60Updated 3 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆106Updated last year
- ☆63Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆101Updated 4 months ago
- The graph-convolutional neural network for pka prediction☆75Updated last year
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆32Updated last year
- ☆24Updated 2 years ago