lvkd84 / GraphFP
Implementation of Fragment-based Pretraining and Finetuning on Molecular Graphs (NeurIPS 2023)
☆15Updated 4 months ago
Related projects ⓘ
Alternatives and complementary repositories for GraphFP
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆31Updated last year
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆102Updated last year
- Papers about Molecular Machine Learning (MoML) given its human language textual description☆67Updated 3 months ago
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆19Updated last year
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆58Updated last year
- Code implementation for paper "Can Large Language Models Empower Molecular Property Prediction?"☆38Updated last year
- The PyTorch implementation of MoMu, described in "Natural Language-informed Modeling of Molecule Graphs".☆21Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆87Updated last year
- [CIKM2024] The official implementation of "MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction"☆11Updated last week
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆111Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆42Updated last year
- InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery☆39Updated last week
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆90Updated last month
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆60Updated 6 months ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆31Updated 7 months ago
- The official source code for "Conditional Graph Information Bottleneck for Molecular Relational Learning".☆39Updated last year
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆15Updated 7 months ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆168Updated 2 years ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆33Updated 6 months ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆22Updated 5 months ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆37Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆32Updated last month
- A Multi-modal Large Language Model for Molecular Science with Graph, Image, and Text☆22Updated 6 months ago
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆24Updated 8 months ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆40Updated last year
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆30Updated 7 months ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆81Updated 4 months ago
- The code for GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning☆52Updated 8 months ago
- The official implementation of dual-view molecule pre-training.☆39Updated 2 years ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆68Updated 6 months ago