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arXiv 2023年

作者： Zhang, Zaixi Liu, Qi Lee, Chee-Kong Hsieh, Chang-Yu Chen, Enhong Anhui Province Key Lab of Big Data Analysis and Application University of Science and Technology of China Anhui Hefei230026 China State Key Laboratory of Cognitive Intelligence Anhui Hefei230088 China Tencent America Palo AltoCA94306 United States Innovation Institute for Artificial Intelligence Medicine of Zhejiang University College of Pharmaceutical Sciences Zhejiang University Zhejiang Hangzhou310058 China

Designing molecules with desirable physiochemical properties and functionalities is a long-standing challenge in chemistry, material science, and drug discovery. Recently, machine learning-based generative models have emerged as promising approaches for de novo molecule design. However, further refinement of methodology is highly desired as most existing methods lack unified modeling of 2D topology and 3D geometry information and fail to effectively learn the structure-property relationship for molecule design. Here we present MolCode, a roto-translation equivariant generative framework for Molecular graph-structure Co-design. In MolCode, 3D geometric information empowers the molecular 2D graph generation, which in turn helps guide the prediction of molecular 3D structure. Extensive experimental results show that MolCode outperforms previous methods on a series of challenging tasks including de novo molecule design, targeted molecule discovery, and structure-based drug design. Particularly, MolCode not only consistently generates valid (99.95% Validity) and diverse (98.75% Uniqueness) molecular graphs/structures with desirable properties, but also generate drug-like molecules with high affinity to target proteins (61.8% high affinity ratio), which demonstrates MolCode’s potential applications in material design and drug discovery. Our extensive investigation reveals that the 2D topology and 3D geometry contain intrinsically complementary information in molecule design, and provides new insights into machine learning-based molecule representation and generation. © 2023, CC BY-NC-SA.

关键词： Molecules

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Analysis of Double Sweep Optimized Schwarz Methods: the Positive Definite Case 25th

Analysis of Double Sweep Optimized Schwarz Methods: the Posi...

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25th International Conference on Domain Decomposition Methods in Science and Engineering, DD 2018

作者： Gander, Martin J. Zhang, Hui Section of Mathematics University of Geneva Rue du Lievre 2-4 CP 64 Geneva1211 Geneva 4 Switzerland Xi’an Jiaotong-Liverpool University Suzhou215123 China Zhejiang Ocean University Key Laboratory of Oceanographic Big Data Mining & Application of Zhejiang Province Zhoushan316022 China

ISBN: (纸本)9783030567491

Over the last decade, substantial research efforts have gone into developing preconditioners for time harmonic wave propagation problems, like the Helmholtz and the time harmonic Maxwell’s equations. Such equations are much harder to solve than diffusive problems like Laplace’s equation, because of two main reasons: first, the pollution effect [1] requires much finer meshes than would be necessary just to resolve the signal computed, and second, classical iterative methods all exhibit severe convergence problems when trying to solve the very large discrete linear systems obtained [9]. © 2020, Springer Nature Switzerland AG.

关键词： Iterative methods

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A Hybrid Approach to Three-Way Conversational Recommendation

Research Square

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Research Square 2021年

作者： Xu, Yuan-Yuan Gu, Shen-Ming Li, Hua-Xiong Min, Fan School of Computer Science Southwest Petroleum University Chengdu610500 China Key Laboratory of Oceanographic Big Data Mining & Application of Zhejiang Province Zhejiang Ocean University Zhoushan316022 China Department of Control and Systems Engineering School of Management and Engineering Nanjing University Nanjing210093 China

Conversational recommendation is ubiquitous in e-commerce, while three-way recommendation provides friendly choices for service providers and users. However, their combination has not been studied yet. In this paper, we introduce the three-way conversational recommendation problem, and design the hybrid conversational recommendation (HTCR) algorithm to address it. First, a new recommendation problem is defined by considering the man-machine interaction as well as the misclassification and promotion costs. The optimization objective of the problem is to minimize the total cost. Second, a popularity-based technique is designed for user cold-start recommendation, where the user maturity is responsible for deciding when HTCR turns to the second technique. Third, an incremental matrix factorization technique is designed for regular recommendation. It is efficient since only a few rounds of training are needed for newly acquired user feedback. Experiments were undertaken on four well-known datasets, including Jester, MovieLens 100K, MovieLens 1M, and Yelp. Results demonstrated that our algorithm outperformed state-of-the-art ones in terms of average cost. © 2021, CC BY.

关键词： Matrix algebra

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Approximate reasoning with aggregation functions satisfying GMP rules

arXiv

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arXiv 2020年

作者： Li, Dechao Zeng, Qingxue School of Information and Engineering Zhejiang Ocean University Zhoushan316000 China Key Laboratory of Oceanographic Big Data Mining and Application of Zhejiang Province Zhoushan 316022 China

To strengthen the effectiveness of approximate reasoning in fuzzy modus ponens (FMP) and fuzzy modus tollens (FMT) problems, three approximate reasoning methods with aggregation functions are developed and their validity are investigated respectively in this paper. We firstly study some properties of fuzzy implication generated by an aggregation function. And then present an A-compositional rule of inference (ACRI) as an extension of Zadeh's CRI replacing t-norm by aggregation function. The similarity-based approximate reasoning with aggregation function (ASBR) is further discussed. Moreover, we provide the quintuple implication principle method with aggregation function (AQIP) to solve FMP and FMT problems. Finally, the validity of three approximate reasoning approaches is analyzed respectively using GMP rules in detail. Copyright © 2020, The Authors. All rights reserved.

关键词： Approximation theory

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Towards Variable-Length Textual Adversarial Attacks

arXiv

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arXiv 2021年

作者： Guo, Junliang Zhang, Zhirui Zhang, Linlin Xu, Linli Chen, Boxing Chen, Enhong Luo, Weihua Anhui Province Key Laboratory of Big Data Analysis and Application School of Computer Science and Technology University of Science and Technology of China China Alibaba DAMO Academy Zhejiang University China

Adversarial attacks have shown the vulnerability of machine learning models, however, it is non-trivial to conduct textual adversarial attacks on natural language processing tasks due to the discreteness of data. Most previous approaches conduct attacks with the atomic replacement operation, which usually leads to fixed-length adversarial examples and therefore limits the exploration on the decision space. In this paper, we propose variable-length textual adversarial attacks (VL-Attack) and integrate three atomic operations, namely insertion, deletion and replacement, into a unified framework, by introducing and manipulating a special blank token while attacking. In this way, our approach is able to more comprehensively find adversarial examples around the decision boundary and effectively conduct adversarial attacks. Specifically, our method drops the accuracy of IMDB classification by 96% with only editing 1.3% tokens while attacking a pre-trained BERT model. In addition, fine-tuning the victim model with generated adversarial samples can improve the robustness of the model without hurting the performance, especially for length-sensitive models. On the task of non-autoregressive machine translation, our method can achieve 33.18 BLEU score on IWSLT14 German-English translation, achieving an improvement of 1.47 over the baseline model. Copyright © 2021, The Authors. All rights reserved.

关键词： Natural language processing systems

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Orbital driven two-dome superconducting phases in multiorbital superconductors

arXiv

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arXiv 2021年

作者： Liu, Jing Wang, Qing-Wei Zou, Liang-Jian Key Laboratory of Materials Physics Institute of Solid State Physics Chinese Academy of Sciences P. O. Box 1129 Hefei230031 China Science Island Branch of Graduate School University of Science and Technology of China Hefei230026 China School of Mathematics Physics and Information Science ZheJiang Ocean University Zhoushan Zhejiang316022 China Key Laboratory of Oceanographic Big Data Mining and Application of Zhejiang Province ZheJiang Ocean University Zhoushan Zhejiang316022 China

We theoretically study the superconductivity in multiorbital superconductors based on a three-orbital tight-banding model. With appropriate values of the nearest-neighbor exchange J1α β and the next-nearest-neighbor exchange J2α β, we find a two-dome structure in the Tc-n phase diagram: One dome in the doping range nx2y2+sx2+y2components contributed by intra-orbital pairing. We find that the competition between different orbital pairing leads to two-dome SC phase diagrams in multiorbital superconductors, and different matrix elements of J1 and J2 considerably affect the boundary of two SC domes. © 2021, CC BY.

关键词： Phase diagrams

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How likely is a random graph shift-enabled?

arXiv

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arXiv 2021年

作者： Chen, Liyan Cheng, Samuel Stankovic, Vladimir Stankovic, Lina Key Laboratory of Oceanographic Big Data Mining & Application of Zhejiang Province Zhejiang Ocean University Zhejiang Zhoushan316022 China Department of Computer Science and Technology Tongji University Shanghai201804 China School of Electrical and Computer Engineering University of Oklahoma OK74105 United States Department of Electronic and Electrical Engineering University of Strathclyde GlasgowG1 1XW United Kingdom

The shift-enabled property of an underlying graph is essential in designing distributed filters. This article discusses when a random graph is shift-enabled. In particular, popular graph models Erdős–Rényi (ER), Watts–Strogatz (WS), Barabási–Albert (BA) random graph are used, weighted and unweighted, as well as signed graphs. Our results show that the considered unweighted connected random graphs are shift-enabled with high probability when the number of edges is moderately high. However, very dense graphs, as well as fully connected graphs, are not shift-enabled. Interestingly, this behaviour is not observed for weighted connected graphs, which are always shift-enabled unless the number of edges in the graph is very low. © 2021, CC BY.

关键词： Signal processing

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Adam revisited: A weighted past gradients perspective

arXiv

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arXiv 2021年

作者： Zhong, Hui Chen, Zaiyi Qin, Chuan Huang, Zai Zheng, Vincent W. Xu, Tong Chen, Enhong Anhui Province Key Laboratory of Big Data Analysis and Application University of Science and Technology of China Hefei230027 China Zhejiang Cainiao Supply Chain Management Co. Ltd China Advanced Digital Sciences Center Singapore

Adaptive learning rate methods have been successfully applied in many fields, especially in training deep neural networks. Recent results have shown that adaptive methods with exponential increasing weights on squared past gradients (i.e., ADAM, RMSPROP) may fail to converge to the optimal solution. Though many algorithms, such as AMSGRAD and ADAMNC, have been proposed to fix the non-convergence issues, achieving a data-dependent regret bound similar to or better than ADAGRAD is still a challenge to these methods. In this paper, we propose a novel adaptive method Weighted Adaptive Algorithm (WADA) to tackle the non-convergence issues. Unlike AMSGRAD and ADAMNC, we consider using a milder growing weighting strategy on squared past gradient, in which weights grow linearly. Based on this idea, we propose Weighted Adaptive Gradient Method Framework (WAGMF) and implement WADA algorithm on this framework. Moreover, we prove that WADA can achieve a weighted data-dependent regret bound, which could be better than the original regret bound of ADAGRAD when the gradients decrease rapidly. This bound may partially explain the good performance of ADAM in practice. Finally, extensive experiments demonstrate the effectiveness of WADA and its variants in comparison with several variants of ADAM on training convex problems and deep neural networks. Copyright © 2021, The Authors. All rights reserved.

关键词： Adaptive algorithms

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Corrigendum to “Weak multi-label learning with missing labels via instance granular discrimination” [Inform. Sci. 594 (2022) 200–216]

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Information Sciences 2023年 619卷 1-1页

作者： Anhui Tan Xiaowan Ji Jiye Liang Yuzhi Tao Wei-Zhi Wu Witold Pedrycz School of Information Engineering Zhejiang Ocean University Zhoushan Zhejiang 316022 PR China School of Computer and Information Technology Shanxi University Taiyuan 030006 Shanxi PR China Key Laboratory of Oceanographic Big Data Mining and Application of Zhejiang Province Zhoushan Zhejiang 316022 PR China Department of Electrical and Computer Engineering University of Alberta Edmonton T6R 2V4 AB Canada

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Calculating Total Delivery Times from Service Time Distribution

Calculating Total Delivery Times from Service Time Distribut...

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2019 International Conference on Informatics, Control and Robotics 2019信息学、控制和机器人学国际会议(ICICR2019)

作者： Kenji TANAKA Kenji ARAOKA Shen-ming GU Jing ZHANG Department of Systems Innovation The University of Tokyo Key Laboratory of Oceanographic Big Data Mining & Application of Zhejiang Province Zhejiang Ocean University

This study aims to improve the efficiency of last-mile delivery by quantifying service time and estimating delivery time based on service time distribution. We present a method to increase delivery efficiency.

关键词： Delivery time Service time Cluster

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