zetayue / MXMNet
Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"
☆73Updated last year
Alternatives and similar repositories for MXMNet:
Users that are interested in MXMNet are comparing it to the libraries listed below
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- ☆166Updated 3 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆52Updated last year
- ☆68Updated 3 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆128Updated 7 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆91Updated 2 years ago
- ☆65Updated 3 years ago
- Generative model for molecular distance geometry☆39Updated 2 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆53Updated 3 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆98Updated 4 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆76Updated 2 years ago
- ☆123Updated last year
- ☆24Updated 2 years ago
- ☆87Updated 2 years ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆53Updated 3 years ago
- ☆22Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆118Updated 11 months ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆168Updated last year
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆62Updated last year
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆50Updated last year
- MoFlow: an invertible flow model for generating molecular graphs☆136Updated 2 years ago
- ☆59Updated 6 years ago
- ☆67Updated 4 years ago
- Predicting Organic Reactivity with LocalTransform☆46Updated last month
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆138Updated last year
- generative model for drug discovery☆59Updated last year
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆40Updated last year
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago