hlzhang109 / PyTorch-GraphNVPLinks
Implementation of GraphNVP(https://arxiv.org/abs/1905.11600) using PyTorch.
☆12Updated 3 years ago
Alternatives and similar repositories for PyTorch-GraphNVP
Users that are interested in PyTorch-GraphNVP are comparing it to the libraries listed below
Sorting:
- Hierarchical Inter-Message Passing for Learning on Molecular Graphs☆79Updated 3 years ago
- generative model for drug discovery☆59Updated last year
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆93Updated 2 years ago
- Junctional Tree Variational Auto-encoder☆23Updated 5 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆137Updated 2 years ago
- Work on designing a graph co-attention algorithm.☆18Updated last year
- Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019☆54Updated 5 years ago
- This repository contains PyTorch implementation of the following paper: "Order Matters: Probabilistic Modeling of Node Sequence for Graph…☆28Updated this week
- ☆54Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆153Updated 2 years ago
- InterpretableDTIP☆20Updated 6 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)☆38Updated 4 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆47Updated 3 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆77Updated 2 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆28Updated 4 years ago
- ☆65Updated 4 years ago
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆170Updated 6 years ago
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Updated 5 years ago
- Graph Generative Model (Pytorch implementation)☆16Updated 4 years ago
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Updated 2 years ago
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆40Updated 8 months ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆124Updated 2 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆29Updated last year
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆42Updated 5 years ago
- Implementation of Directional Graph Networks in PyTorch and DGL☆118Updated 4 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆53Updated last year
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"☆73Updated last year