BaratiLab / AugLiChemLinks
☆24Updated last year
Alternatives and similar repositories for AugLiChem
Users that are interested in AugLiChem are comparing it to the libraries listed below
Sorting:
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆65Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆33Updated 4 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆68Updated 4 years ago
- ☆73Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆145Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆99Updated 2 years ago
- ☆62Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- generative model for drug discovery☆64Updated 3 months ago
- Predicting Organic Reactivity with LocalTransform☆51Updated 10 months ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- ☆69Updated 3 years ago
- Modern Hopfield Network (MHN) for template relevance prediction☆48Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆56Updated 4 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 8 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- G-SchNet extension for SchNetPack☆63Updated 2 months ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆57Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆132Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆110Updated 2 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Updated 2 years ago
- Transformer-based model for chemical reactions☆92Updated 2 weeks ago
- ☆57Updated 3 years ago
- ☆60Updated last year
- ☆95Updated 3 years ago