16 citations · 31 across the 16 of their papers we have counts for
16 papers
Evaluating the Diversity of AI-Generated Content with Diversity Profiles
Xiuyuan Hu, Xuege Hou, Guoqing Liu +6
Diversity is a fundamental criterion for evaluating generative artificial intelligence (AI) systems, yet its measurement remains inherently ambiguous. Existing approaches typically…
Leveraging Reference Documents for Zero-Shot Ranking via Large Language Models
Jieran Li, Xiuyuan Hu, Yang Zhao +2
Large Language Models (LLMs) have demonstrated exceptional performance in the task of text ranking for information retrieval. While Pointwise ranking approaches offer computational…
Accelerating High-Efficiency Organic Photovoltaic Discovery via Pretrained Graph Neural Networks and Generative Reinforcement Learning
Jiangjie Qiu, Hou Hei Lam, Xiuyuan Hu +5
Organic photovoltaic (OPV) materials offer a promising avenue toward cost-effective solar energy utilization. However, optimizing donor-acceptor (D-A) combinations to achieve high…
TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design
Xiuyuan Hu, Guoqing Liu, Can Chen +3
Structure-based drug design (SBDD) is a critical task in drug discovery, requiring the generation of molecular information across two distinct modalities: discrete molecular graphs…
3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery
Xiuyuan Hu, Guoqing Liu, Can Chen +3
Structure-based drug discovery, encompassing the tasks of protein-ligand docking and pocket-aware 3D drug design, represents a core challenge in drug discovery. However, no existin…
When Will Gradient Regularization Be Harmful?
Yang Zhao, Hao Zhang, Xiuyuan Hu
Gradient regularization (GR), which aims to penalize the gradient norm atop the loss function, has shown promising results in training modern over-parameterized deep neural network…
Empirical Evidence for the Fragment level Understanding on Drug Molecular Structure of LLMs
Xiuyuan Hu, Guoqing Liu, Yang Zhao +1
AI for drug discovery has been a research hotspot in recent years, and SMILES-based language models has been increasingly applied in drug molecular design. However, no work has exp…
De novo Drug Design using Reinforcement Learning with Multiple GPT Agents
Xiuyuan Hu, Guoqing Liu, Yang Zhao +1
De novo drug design is a pivotal issue in pharmacology and a new area of focus in AI for science research. A central challenge in this field is to generate molecules with specific…
DiscrimLoss: A Universal Loss for Hard Samples and Incorrect Samples Discrimination
Tingting Wu, Xiao Ding, Hao Zhang +4
Given data with label noise (i.e., incorrect data), deep neural networks would gradually memorize the label noise and impair model performance. To relieve this issue, curriculum le…
Randomized Sharpness-Aware Training for Boosting Computational Efficiency in Deep Learning
Yang Zhao, Hao Zhang, Xiuyuan Hu
By driving models to converge to flat minima, sharpness-aware learning algorithms (such as SAM) have shown the power to achieve state-of-the-art performances. However, these algori…
Neighborhood Region Smoothing Regularization for Finding Flat Minima In Deep Neural Networks
Yang Zhao, Hao Zhang
Due to diverse architectures in deep neural networks (DNNs) with severe overparameterization, regularization techniques are critical for finding optimal solutions in the huge hypot…
Penalizing Gradient Norm for Efficiently Improving Generalization in Deep Learning
Yang Zhao, Hao Zhang, Xiuyuan Hu
How to train deep neural networks (DNNs) to generalize well is a central concern in deep learning, especially for severely overparameterized networks nowadays. In this paper, we pr…
Estimating the Generalization in Deep Neural Networks via Sparsity
Yang Zhao, Hao Zhang
Generalization is the key capability for deep neural networks (DNNs). However, it is challenging to give a reliable measure of the generalization ability of a DNN via only its natu…
Quantitative Performance Assessment of CNN Units via Topological Entropy Calculation
Yang Zhao, Hao Zhang
Identifying the status of individual network units is critical for understanding the mechanism of convolutional neural networks (CNNs). However, it is still challenging to reliably…
Role Taxonomy of Units in Deep Neural Networks
Yang Zhao, Hao Zhang, Xiuyuan Hu
Identifying the role of network units in deep neural networks (DNNs) is critical in many aspects including giving understandings on the mechanisms of DNNs and building basic connec…
Dual-discriminator GAN: A GAN way of profile face recognition
Xinyu Zhang, Yang Zhao, Hao Zhang
A wealth of angle problems occur when facial recognition is performed: At present, the feature extraction network presents eigenvectors with large differences between the frontal f…