MIRALab-USTC / AI4Sci-MiCaM
This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu, Tao Qin, Jie Wang, Yongdong Zhang, Feng Wu, Tie-Yan Liu. ICLR 2023.
☆53Updated last month
Alternatives and similar repositories for AI4Sci-MiCaM:
Users that are interested in AI4Sci-MiCaM are comparing it to the libraries listed below
- ☆63Updated 3 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆110Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year
- Papers about Structure-based Drug Design (SBDD)☆93Updated 2 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆33Updated 5 months ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆39Updated 9 months ago
- Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"☆82Updated 4 months ago
- ☆46Updated 2 years ago
- ☆48Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆62Updated 10 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆42Updated last year
- generative model for drug discovery☆59Updated last year
- The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)☆22Updated 10 months ago
- ☆62Updated 2 years ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆49Updated 3 weeks ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆43Updated 6 months ago
- ☆22Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆77Updated 9 months ago
- ☆53Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆65Updated 9 months ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆100Updated 5 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆88Updated last year
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆116Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 5 months ago
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆39Updated last year
- [ICML 2023] FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning☆21Updated 4 months ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆180Updated 2 years ago
- SSM-DTA: Breaking the Barriers of Data Scarcity in Drug-Target Affinity Prediction (Briefings in Bioinformatics 2023)☆52Updated 8 months ago
- PyTorch code for KDD 2023 paper "Pre-training Antibody Language Models for Antigen-Specific Computational Antibody Design"☆50Updated last year
- ☆193Updated 8 months ago