atomistic-machine-learning / cG-SchNet
cG-SchNet - a conditional generative neural network for 3d molecular structures
☆53Updated last year
Related projects ⓘ
Alternatives and complementary repositories for cG-SchNet
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Generative model for molecular distance geometry☆39Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆45Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 7 months ago
- Geometric super-resolution for molecular geometries☆38Updated 2 years ago
- ☆52Updated last year
- Predicting Organic Reactivity with LocalTransform☆37Updated 4 months ago
- ☆48Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆45Updated 3 years ago
- ☆28Updated 2 years ago
- ☆52Updated last year
- Diffusion model for transition state prediction☆30Updated 11 months ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- The implementation of Modof for Molecule Optimization☆27Updated last year
- G-SchNet extension for SchNetPack☆49Updated 2 weeks ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆30Updated 8 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆37Updated 2 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆27Updated 3 years ago
- ☆84Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆42Updated last year
- ☆67Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- Graph-based generative model☆24Updated 5 years ago
- Precise reaction atom-to-atom mapping with LocalMapper☆28Updated 5 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆40Updated 3 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆121Updated 3 months ago
- pythonic interface to virtual screening software☆86Updated last year
- Code and data for QMO https://arxiv.org/abs/2011.01921☆34Updated 3 years ago