1.2k citations · 1.3k across the 31 of their papers we have counts for
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Incorporating Pre-training Paradigm for Antibody Sequence-Structure Co-design
Kaiyuan Gao, Lijun Wu, Jinhua Zhu +8
Antibodies are versatile proteins that can bind to pathogens and provide effective protection for human body. Recently, deep learning-based computational antibody design has attrac…
BioGPT: Generative Pre-trained Transformer for Biomedical Text Generation and Mining
Renqian Luo, Liai Sun, Yingce Xia +4
Pre-trained language models have attracted increasing attention in the biomedical domain, inspired by their great success in the general natural language domain. Among the two main…
Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design
Kehan Wu, Yingce Xia, Yang Fan +7
Structure-based drug design is drawing growing attentions in computer-aided drug discovery. Compared with the virtual screening approach where a pre-defined library of compounds ar…
Unified 2D and 3D Pre-Training of Molecular Representations
Jinhua Zhu, Yingce Xia, Lijun Wu +5
Molecular representation learning has attracted much attention recently. A molecule can be viewed as a 2D graph with nodes/atoms connected by edges/bonds, and can also be represent…
SSM-DTA: Breaking the Barriers of Data Scarcity in Drug-Target Affinity Prediction
Qizhi Pei, Lijun Wu, Jinhua Zhu +6
Accurate prediction of Drug-Target Affinity (DTA) is of vital importance in early-stage drug discovery, facilitating the identification of drugs that can effectively interact with…
Direct Molecular Conformation Generation
Jinhua Zhu, Yingce Xia, Chang Liu +9
Molecular conformation generation aims to generate three-dimensional coordinates of all the atoms in a molecule and is an important task in bioinformatics and pharmacology. Previou…
DDG-DA: Data Distribution Generation for Predictable Concept Drift Adaptation
Wendi Li, Xiao Yang, Weiqing Liu +2
In many real-world scenarios, we often deal with streaming data that is sequentially collected over time. Due to the non-stationary nature of the environment, the streaming data di…