terraytherapeutics / COATI-LDMLinks
☆20Updated last year
Alternatives and similar repositories for COATI-LDM
Users that are interested in COATI-LDM are comparing it to the libraries listed below
Sorting:
- Boltzmann Generators and Normalizing Flows in PyTorch☆186Updated last year
- ☆15Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆174Updated 3 weeks ago
- Pose checks for 3D Structure-based Drug Design methods☆92Updated last year
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- A collection of QM data for training potential functions☆189Updated 10 months ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆58Updated last year
- Denoising diffusion probabilistic models for replica exchange☆25Updated 3 years ago
- A GFlowNet with a chemical synthesis action space.☆109Updated 11 months ago
- ☆27Updated last year
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆278Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆99Updated 2 years ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆103Updated last year
- ☆59Updated 3 years ago
- G-SchNet extension for SchNetPack☆63Updated 2 months ago
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- An object-aware diffusion model for generating chemical reactions☆143Updated last year
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆89Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆145Updated 2 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆256Updated 6 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆65Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- Efficient 3D molecular generation with flow-matching and Semla☆52Updated 5 months ago
- Generative modeling of molecular dynamics trajectories☆188Updated last month
- A Library for Gaussian Processes in Chemistry☆247Updated last year
- ☆73Updated 2 years ago
- Trained caffe models☆97Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆131Updated last year
- AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385☆10Updated 2 months ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 4 years ago