G-SchNet - a generative model for 3d molecular structures
☆145Mar 24, 2023Updated 2 years ago
Alternatives and similar repositories for G-SchNet
Users that are interested in G-SchNet are comparing it to the libraries listed below
Sorting:
- G-SchNet extension for SchNetPack☆64Nov 13, 2025Updated 3 months ago
- Generative model for molecular distance geometry☆38Mar 24, 2023Updated 2 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Oct 15, 2022Updated 3 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆65Mar 24, 2023Updated 2 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆910Feb 22, 2026Updated last week
- Message Passing Neural Networks for Molecule Property Prediction☆11Jan 17, 2020Updated 6 years ago
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- Mol2vec notebooks for use with Binder service☆29Mar 24, 2018Updated 7 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆28Apr 25, 2021Updated 4 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Aug 3, 2021Updated 4 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆172Sep 29, 2021Updated 4 years ago
- Neural Network Force Field based on PyTorch☆285Feb 10, 2026Updated 2 weeks ago
- Collection of scripts / notebooks to reliably select datasets☆30Jan 28, 2024Updated 2 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- Code for training PhysNet models☆112Oct 16, 2022Updated 3 years ago
- ☆51May 25, 2024Updated last year
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆202Dec 10, 2020Updated 5 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆157Feb 17, 2026Updated last week
- ☆25Mar 11, 2022Updated 3 years ago
- Alchemical mutation scoring map☆41Apr 7, 2022Updated 3 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆234Mar 10, 2023Updated 2 years ago
- Converts an xyz file to an RDKit mol object☆296Jan 22, 2025Updated last year
- Graph neural networks for molecular design.☆379Mar 11, 2023Updated 2 years ago
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆126Jul 23, 2023Updated 2 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- SchNet - a deep learning architecture for quantum chemistry☆284Sep 4, 2018Updated 7 years ago
- GEOM: Energy-annotated molecular conformations☆240Apr 24, 2022Updated 3 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Dec 19, 2017Updated 8 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆685Jan 7, 2026Updated last month
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆546Dec 1, 2022Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- Facilitates searching, screening, and organizing large chemical databases☆172Mar 1, 2024Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆424Jun 28, 2022Updated 3 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆11Jun 15, 2019Updated 6 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Jun 22, 2021Updated 4 years ago