teslacool / UnifiedMolPretrainLinks
Unified 2D and 3D Pre-Training of Molecular Representations
☆30Updated 3 years ago
Alternatives and similar repositories for UnifiedMolPretrain
Users that are interested in UnifiedMolPretrain are comparing it to the libraries listed below
Sorting:
- SSM-DTA: Breaking the Barriers of Data Scarcity in Drug-Target Affinity Prediction (Briefings in Bioinformatics 2023)☆55Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆71Updated last year
- ☆77Updated 2 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Updated 3 years ago
- ☆65Updated 4 years ago
- ☆51Updated 3 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated last year
- Chemical-Reaction-Aware Molecule Representation Learning☆83Updated 3 years ago
- ☆67Updated 5 years ago
- ☆47Updated 2 years ago
- ☆63Updated 3 years ago
- ☆11Updated 4 years ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆39Updated 4 years ago
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆57Updated last year
- PyTorch code for KDD 2023 paper "Pre-training Antibody Language Models for Antigen-Specific Computational Antibody Design"☆55Updated 2 years ago
- ☆52Updated 5 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆72Updated last year
- ☆59Updated last year
- InterpretableDTIP☆20Updated 7 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆45Updated 2 years ago
- Effective drug-target interaction prediction with mutual interaction neural network☆33Updated 3 years ago
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆28Updated 11 months ago
- a novel DTA predition method using graph neural network☆76Updated 2 years ago
- Predicting Drug Protein Interaction using Quasi-Visual Question Answering System☆127Updated last year
- ☆31Updated 3 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆122Updated last year
- ☆65Updated 7 months ago