lvkd84 / GraphFPLinks
Implementation of Fragment-based Pretraining and Finetuning on Molecular Graphs (NeurIPS 2023)
☆20Updated last year
Alternatives and similar repositories for GraphFP
Users that are interested in GraphFP are comparing it to the libraries listed below
Sorting:
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆125Updated 2 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆197Updated 2 years ago
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆28Updated 7 months ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆124Updated 2 years ago
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆34Updated 2 years ago
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆22Updated 3 years ago
- Learning to Group Auxiliary Datasets for Molecule, NeurIPS2023☆19Updated last year
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆116Updated 11 months ago
- Papers about Structure-based Drug Design (SBDD)☆124Updated 2 weeks ago
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆45Updated 8 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆84Updated 3 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- The official codes and implementations of HimGNN model in paper:"HimGNN:a novel hierarchical molecular representations learning framewor…☆21Updated 2 years ago
- [NeurIPS 2023] Implementation of "Improving Self-supervised Molecular Representation Learning using Persistent Homology"☆12Updated last year
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆169Updated last year
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆56Updated 8 months ago
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆61Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆17Updated last year
- Official implementation of paper: MolAE: Auto-Encoder Based Molecular Representation Learning With 3D Cloze Test Objective (icml 2024)☆12Updated last year
- [BIB 2023] Official implementation of "R2-DDI: Relation-aware Feature Refinement for Drug-drug Interaction Prediction".☆13Updated last year
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆21Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆71Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- ☆29Updated 4 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆42Updated last year
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆39Updated last year
- Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model☆21Updated 2 months ago