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"☆65Updated 4 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆30Updated 4 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆72Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Predicting Organic Reactivity with LocalTransform☆46Updated 3 months ago
- ☆67Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆92Updated 2 years ago
- G-SchNet extension for SchNetPack☆59Updated 8 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆122Updated last year
- G-SchNet - a generative model for 3d molecular structures☆138Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- Modern Hopfield Network (MHN) for template relevance prediction☆45Updated last year
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆79Updated 11 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 8 months ago
- ☆123Updated last year
- Graph neural network (GNN) for molecular property prediction (3D structure)☆98Updated 4 years ago
- Collection of data sets of molecules for a validation of properties inference☆107Updated 7 years ago
- ☆63Updated 2 years ago
- Dataset and code for "Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity"☆20Updated 2 years ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆54Updated 3 years ago
- Molecular Set Representation Learning☆48Updated last week
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆59Updated 8 months ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- Generative model for molecular distance geometry☆39Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- ☆64Updated 4 years ago