Rose-STL-Lab / LIMOLinks
generative model for drug discovery
☆59Updated last year
Alternatives and similar repositories for LIMO
Users that are interested in LIMO are comparing it to the libraries listed below
Sorting:
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- ☆57Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆29Updated last year
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆34Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆68Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- ☆64Updated last month
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆47Updated last year
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆41Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆46Updated last year
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆90Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆92Updated 2 years ago
- ☆55Updated 3 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆53Updated 3 years ago
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆46Updated 2 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆48Updated 3 years ago
- ☆64Updated 4 years ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆45Updated 6 months ago
- coming soon☆28Updated 2 years ago
- A simple molecule fragmentation method.☆36Updated last year
- ☆67Updated 3 years ago
- ☆44Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆84Updated 8 months ago
- ☆74Updated 2 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated last year
- A GFlowNet with a chemical synthesis action space.☆76Updated 5 months ago