Vencent-Won / SGGRL
The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".
☆24Updated 3 months ago
Related projects: ⓘ
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆30Updated 5 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆40Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆32Updated last week
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆36Updated last month
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆24Updated 6 months ago
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆31Updated last year
- Molecular Hypergraph Neural Network☆28Updated last month
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆19Updated last month
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆59Updated 5 months ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆97Updated last year
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆35Updated last year
- The official codes and implementations of HimGNN model in paper:"HimGNN:a novel hierarchical molecular representations learning framewor…☆15Updated last year
- MDM☆43Updated 7 months ago
- Papers about Structure-based Drug Design (SBDD)☆75Updated 2 weeks ago
- ☆46Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆87Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆37Updated last year
- ☆18Updated last year
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆16Updated 3 years ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆37Updated 10 months ago
- Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model☆10Updated last month
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆20Updated last year
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆24Updated 4 months ago
- ☆18Updated last year
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆44Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆28Updated 7 months ago
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆17Updated 2 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆24Updated 7 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆45Updated last year
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆21Updated 3 months ago