cG-SchNet - a conditional generative neural network for 3d molecular structures
☆65Mar 24, 2023Updated 2 years ago
Alternatives and similar repositories for cG-SchNet
Users that are interested in cG-SchNet are comparing it to the libraries listed below
Sorting:
- G-SchNet extension for SchNetPack☆64Nov 13, 2025Updated 4 months ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 4 years ago
- G-SchNet - a generative model for 3d molecular structures☆145Mar 24, 2023Updated 2 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- Conditional Constrained Graph Variational Autoencoders (CCGVAE) for Molecule Design☆20Sep 20, 2020Updated 5 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆11Jun 15, 2019Updated 6 years ago
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- ☆14Dec 29, 2022Updated 3 years ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Mar 12, 2026Updated last week
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆22Oct 12, 2022Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆235Mar 10, 2023Updated 3 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24May 18, 2024Updated last year
- A heterogeneous OpenCL implementation of AutoDock Vina☆88Oct 27, 2023Updated 2 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Dec 8, 2022Updated 3 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆77Jun 20, 2024Updated last year
- ☆28Mar 16, 2023Updated 3 years ago
- ☆25Mar 11, 2022Updated 4 years ago
- Mapping properties to molecules in QM7-X☆15Aug 14, 2024Updated last year
- ☆11Aug 3, 2023Updated 2 years ago
- ☆18Sep 29, 2021Updated 4 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆13Feb 20, 2023Updated 3 years ago
- ☆22Jan 5, 2025Updated last year
- A peptide string building for expanding chemical dataset combinations.☆12Dec 8, 2024Updated last year
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆319Jan 4, 2024Updated 2 years ago
- ☆16Jan 2, 2024Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Implementation of "Chemical Design with GPU-based Ising Machine"☆14Jul 11, 2023Updated 2 years ago
- Accurate ADMET Prediction with XGBoost☆40Mar 25, 2023Updated 2 years ago
- Molecular Generation by Fast Assembly of SMILES Fragments☆57Oct 31, 2024Updated last year
- ☆24Nov 1, 2024Updated last year
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆41Feb 11, 2025Updated last year
- ☆22Jul 25, 2024Updated last year
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 7 months ago
- ☆29Mar 11, 2023Updated 3 years ago