Graph-and-Geometric-Learning / MolGroup
Learning to Group Auxiliary Datasets for Molecule, NeurIPS2023
☆19Updated last year
Alternatives and similar repositories for MolGroup:
Users that are interested in MolGroup are comparing it to the libraries listed below
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆117Updated last year
- [KDD'22] Source codes of "Graph Rationalization with Environment-based Augmentations"☆38Updated 9 months ago
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆34Updated last year
- Implementation of Fragment-based Pretraining and Finetuning on Molecular Graphs (NeurIPS 2023)☆19Updated 9 months ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Updated last year
- The official codes and implementations of HimGNN model in paper:"HimGNN:a novel hierarchical molecular representations learning framewor…☆17Updated last year
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆33Updated last year
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆113Updated last year
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆42Updated last year
- [BIB 2023] Official implementation of "R2-DDI: Relation-aware Feature Refinement for Drug-drug Interaction Prediction".☆13Updated last year
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆61Updated 2 years ago
- [CIKM2024] The official implementation of "MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction"☆19Updated 4 months ago
- Multi-view Graph Contrastive Representation Learning for Drug-drug Interaction Prediction☆43Updated 3 years ago
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆26Updated last month
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆46Updated last year
- This repository contains a PyTorch implementation of the paper "Hierarchical Graph Representation Learning for the Prediction of Drug-Tar…☆12Updated 2 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆35Updated 6 months ago
- Official Implementation of "D4Explainer: In-Distribution GNN Explanations via Discrete Denoising Diffusion"☆21Updated last year
- The official source code for "Conditional Graph Information Bottleneck for Molecular Relational Learning".☆40Updated last year
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆105Updated 6 months ago
- Triplet Graph Transformer☆41Updated 9 months ago
- The code for GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning☆59Updated last year
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆16Updated 11 months ago
- ☆64Updated 3 years ago
- ☆13Updated 2 years ago
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆21Updated last year
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆40Updated 10 months ago
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆53Updated 2 months ago
- The official implementation of dual-view molecule pre-training.☆41Updated 3 years ago