BaratiLab / AugLiChemLinks
☆23Updated last year
Alternatives and similar repositories for AugLiChem
Users that are interested in AugLiChem are comparing it to the libraries listed below
Sorting:
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆30Updated 4 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Modern Hopfield Network (MHN) for template relevance prediction☆45Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- generative model for drug discovery☆64Updated last month
- G-SchNet - a generative model for 3d molecular structures☆142Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆45Updated 2 years ago
- ☆66Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated last year
- G-SchNet extension for SchNetPack☆60Updated 9 months ago
- Predicting Organic Reactivity with LocalTransform☆47Updated 4 months ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆65Updated 4 years ago
- ☆58Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 3 months ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆124Updated last year
- ☆59Updated 8 months ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 9 months ago
- Transformer-based model for chemical reactions☆81Updated 4 months ago
- Molecular Set Representation Learning☆47Updated last month
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆22Updated 5 months ago
- ☆35Updated 4 months ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- ☆38Updated 3 weeks ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆54Updated 3 years ago