Yao Zheng

Zhiqin Zhu, Zheng Yao, Guanqiu Qi et al.

As a necessary process in drug development, finding a drug compound that can selectively bind to a specific protein is highly challenging and costly. Drug-target affinity (DTA), which represents the strength of drug-target interaction (DTI), has played an important role in the DTI prediction task over the past decade. Although deep learning has been applied to DTA-related research, existing solutions ignore fundamental correlations between molecular substructures in molecular representation learning of drug compound molecules/protein targets. Moreover, traditional methods lack the interpretability of the DTA prediction process. This results in missing feature information of intermolecular interactions, thereby affecting prediction performance. Therefore, this paper proposes a DTA prediction method with interactive learning and an autoencoder mechanism. The proposed model enhances the corresponding ability to capture the feature information of a single molecular sequence by the drug/protein molecular representation learning module and supplements the information interaction between molecular sequence pairs by the interactive information learning module. The DTA value prediction module fuses the drug-target pair interaction information to output the predicted value of DTA. Additionally, this paper theoretically proves that the proposed method maximizes evidence lower bound (ELBO) for the joint distribution of the DTA prediction model, which enhances the consistency of the probability distribution between the actual value and the predicted value. The experimental results confirm mutual transformer-drug target affinity (MT-DTA) achieves better performance than other comparative methods.

Yan Liu, Renren Jin, Ling Shi et al.

To thoroughly assess the mathematical reasoning abilities of Large Language Models (LLMs), we need to carefully curate evaluation datasets covering diverse mathematical concepts and mathematical problems at different difficulty levels. In pursuit of this objective, we propose FineMath in this paper, a fine-grained mathematical evaluation benchmark dataset for assessing Chinese LLMs. FineMath is created to cover the major key mathematical concepts taught in elementary school math, which are further divided into 17 categories of math word problems, enabling in-depth analysis of mathematical reasoning abilities of LLMs. All the 17 categories of math word problems are manually annotated with their difficulty levels according to the number of reasoning steps required to solve these problems. We conduct extensive experiments on a wide range of LLMs on FineMath and find that there is still considerable room for improvements in terms of mathematical reasoning capability of Chinese LLMs. We also carry out an in-depth analysis on the evaluation process and methods that have been overlooked previously. These two factors significantly influence the model results and our understanding of their mathematical reasoning capabilities. The dataset will be publicly available soon.

Feiqing Huang, Yuefeng Si, Yao Zheng et al.

While recently many designs have been proposed to improve the model efficiency of convolutional neural networks (CNNs) on a fixed resource budget, theoretical understanding of these designs is still conspicuously lacking. This paper aims to provide a new framework for answering the question: Is there still any remaining model redundancy in a compressed CNN? We begin by developing a general statistical formulation of CNNs and compressed CNNs via the tensor decomposition, such that the weights across layers can be summarized into a single tensor. Then, through a rigorous sample complexity analysis, we reveal an important discrepancy between the derived sample complexity and the naive parameter counting, which serves as a direct indicator of the model redundancy. Motivated by this finding, we introduce a new model redundancy measure for compressed CNNs, called the $K/R$ ratio, which further allows for nonlinear activations. The usefulness of this new measure is supported by ablation studies on popular block designs and datasets.