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arXiv 2021年

作者： Piaggi, Pablo Miguel Panagiotopoulos, Athanassios Z. Debenedetti, Pablo G. Car, Roberto Department of Chemistry Princeton University PrincetonNJ08544 United States Department of Chemical and Biological Engineering Princeton University PrincetonNJ08544 United States Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ08544 United States Department of Physics Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the phase equilibrium of water, hexagonal ice (Ih), and cubic ice (Ic), with an eye towards studying ice nucleation. The machine learning model is based on deep neural networks and has been trained on DFT data obtained using the SCAN exchange and correlation functional. We use this model to drive enhanced sampling simulations aimed at calculating a number of complex properties that are out of reach of DFT-driven simulations and then employ an appropriate reweighting procedure to compute the corresponding properties for the SCAN functional. This approach allows us to calculate the melting temperature of both ice polymorphs, the driving force for nucleation, the heat of fusion, the densities at the melting temperature, the relative stability of ice Ih and Ic, and other properties. We find a correct qualitative prediction of all properties of interest. In some cases, quantitative agreement with experiment is better than for state-of-the-art semiempirical potentials for water. Our results also show that SCAN correctly predicts that ice Ih is more stable than ice Ic. Copyright © 2021, The Authors. All rights reserved.

关键词： Ice

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Multi-scale analysis of schizophrenia risk genes, brain structure, and clinical symptoms reveals integrative dues for subtyping schizophrenia patients

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Journal of Molecular Cell Biology 2019年第8期11卷 678-687页

作者： Liang Ma Edmund T.Rolls Xiuqin Liu Yuting Liu Zeyu Jiao Yue Wang Weikang Gong Zhiming Ma Fuzhou Gong Lin Wan CAS Key Laboratory of Genomic and Precision Medicine Beijing Institute of Genomics Chinese Academy of Sciences Beijing 100101 China National Center of Mathematics and Interdisciplinary Sciences Academy of Mathematics and Systems Science Chinese Academy of Sciences Beijing 100190 China Department of Computer Science University of Warwick Coventry CV4 7AL UK Oxford Centre for Computational Neuroscience Oxford 0X2 7JF UK School of Mathematics and Physics University of Science and Technology Beijing Beijing 100083 China School of Science Beijing Jiaotong University Beijing 100044 China Centre for Computational Systems Biology School of Mathematical Sciences Fudan University Shanghai 200433 China CAS-MPG Partner Institute for Computational Biology Shanghai Institutes for Biological Sciences Chinese Academy of Sciences Shanghai 200031 China University of Chinese Academy of Sciences Beijing 100049 China

Analysis Unking directly genomics, neuroimaging phenotypes and clinical measurements is crucial for understanding psychiatric disorders, but remains ***, we describe a multi-scale analysis using genome-wide SNPs, gene expression, grey matter volume (GMV), and the positive and negative syndrome scale scores (PANSS) to explore the etiology of schizophrenia. With 72 drug-naive schizophrenic first episode patients (FEPs) and 73 matched heathy controls, we identified 108 genes, from schizophrenia risk genes, that correlated significantly with GMV, which are highly co-expressed in the brain during development. Among these 108 candidates, 19 distinct genes were found associated with 16 brain regions referred to as hot clusters (HCs), primarily in the frontal cortex, sensory-motor regions and temporal and parietal *** patients were subtyped into three groups with distinguishable PANSS scores by the GMV of the identified HCs. Furthermore, we found that HCs with common GMV among patient groups are related to genes that mostly mapped to pathways relevant to neural signaling, which are associated with the risk for *** results provide an integrated view of how genetic variants may affect brain structures that lead to distinct disease *** method of multi-scale analysis that was described in this research, may help to advance the understanding of the etiology of schizophrenia.

关键词： Schizophrenia PANSS multi-scale analysis hot cluster grey matter volume pathway

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Realizable hyperuniform and nonhyperuniform particle configurations with targeted spectral functions via effective pair interactions

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Physical Review E 2020年第3期101卷 032124-032124页

作者： Ge Zhang Salvatore Torquato Department of Chemistry Princeton University Princeton New Jersey 08544 USA Department of Physics Princeton University Princeton New Jersey 08544 USA Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

The capacity to identify realizable many-body configurations associated with targeted functional forms for the pair correlation function g2(r) or its corresponding structure factor S(k) is of great fundamental and practical importance. While there are obvious necessary conditions that a prescribed structure factor at number density ρ must satisfy to be configurationally realizable, sufficient conditions are generally not known due to the infinite degeneracy of configurations with different higher-order correlation functions. A major aim of this paper is to expand our theoretical knowledge of the class of pair correlation functions or structure factors that are realizable by classical disordered ensembles of particle configurations, including exotic “hyperuniform” varieties. We first introduce a theoretical formalism that provides a means to draw classical particle configurations from canonical ensembles with certain pairwise-additive potentials that could correspond to targeted analytical functional forms for the structure factor. This formulation enables us to devise an improved algorithm to construct systematically canonical-ensemble particle configurations with such targeted pair statistics, whenever realizable. As a proof of concept, we test the algorithm by targeting several different structure factors across dimensions that are known to be realizable and one hyperuniform target that is known to be nontrivially unrealizable. Our algorithm succeeds for all realizable targets and appropriately fails for the unrealizable target, demonstrating the accuracy and power of the method to numerically investigate the realizability problem. Subsequently, we also target several families of structure-factor functions that meet the known necessary realizability conditions but are not known to be realizable by disordered hyperuniform point configurations, including d-dimensional Gaussian structure factors, d-dimensional generalizations of the two-dimensional one-component plas

关键词： Classical statistical mechanics

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International Workshop on Applications of Probability and Statistics to Biology,July 11-13,2019--In Honor of Professor Minping Qian’s 80th Birthday

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Quantitative Biology 2020年第2期8卷 177-186页

作者： Minghua Deng Jianfeng Feng Hong Qian Lin Wan Fengzhu Sun Center for Quantitative Biology Peking UniversityBeijing 100871China LMAM Center for Statistical ScienceSchool of Mathematical SciencesPeking UniversityBeijing 100871China Institute of Science and Technology for Brain-inspired Intelligence Fudan UniversityShanghai 200433China School of Mathematical Sciences Fudan UniversityShanghai 200433China Centre for Computational Systems Biology Fudan UniversityShanghai 200433China Key Laboratory of Computational Neuroscience and Brain-Inspired Intelligence at Fudan University Ministry of EducationShanghai 200433China Department of Computer Science University of WarwickCoventryCV47ALUnited Kingdom Department of Applied Mathematics University of WashingtonSeattleWA 98195USA NCMIS Academy of Mathematics and Systems ScienceChinese Academy of SciencesBeijing 100190China School of Mathematical Sciences University of Chinese Academy of SciencesBeijing 100049China Quantitative and Computational Biology Program University of Southern CaliforniaLos AngelesCA 90089USA

The International Workshop on Applications of Probability and Statistics to Biology(APSB)was successfully held in Shanghai,China,July 11-13,*** workshop was hosted by the Institute of science and technology for Brain-inspired Intelligence(ISTBI)at Fudan University,and in honor of the 80th birthday of *** Qian of Peking *** of the twenty eight speakers were former students or close collaborators of ***;and there were over eighty participants from all over China and United States.

关键词： Probability speakers ping

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Hyperuniformity of generalized random organization models

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Physical Review E 2019年第2期99卷 022115-022115页

作者： Zheng Ma Salvatore Torquato Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Studies of random organization models of monodisperse (i.e., identical) spherical particles have shown that a hyperuniform state is achievable when the system goes through an absorbing phase transition to a critical state. Here we investigate to what extent hyperuniformity is preserved when the model is generalized to particles with a size distribution and/or nonspherical shapes. We begin by examining binary disks in two dimensions and demonstrate that their critical states are hyperuniform as two-phase media, but not hyperuniform nor multihyperuniform as point patterns formed by the particle centroids. We further confirm the generality of our findings by studying particles with a continuous size distribution. Finally, to study the effect of rotational degrees of freedom, we extend our model to noncircular particles, namely, hard rectangles with various aspect ratios, including the hard-needle limit. Although these systems exhibit only short-range orientational order, hyperuniformity is still preserved. Our analysis reveals that the redistribution of the “mass” of the particles rather than the particle centroids is central to this dynamical process. The consideration of the “active volume fraction” of generalized random organization models may help to resolve which universality class they belong to and hence may lead to a deeper theoretical understanding of absorbing-state models. Our results suggest that general particle systems subject to random organization can be a robust way to fabricate a wide class of hyperuniform states of matter by tuning the structures via different particle-size and -shape distributions. This in turn potentially enables the creation of multifunctional hyperuniform materials with desirable optical, transport, and mechanical properties.

关键词： Classical statistical mechanics

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Titania Nanosheets Generates Peroxynitrite for S-Nitrosylation and Enhanced p53 Function in Lung Cancer Cells

Research Square

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Research Square 2021年

作者： Soonnarong, Rapeepun Tungsukruthai, Sucharat Nutho, Bodee Rungrotmongkol, Thanyada Vinayanuwattikun, Chanida Maluangnont, Tosapol Chanvorachote, Pithi Interdisciplinary Program of Pharmacology Graduate School Chulalongkorn University Bangkok Thailand Cell-based Drug and Health Products Development Research Unit Chulalongkorn University Bangkok Thailand Departments of Pharmacology and Physiology Faculty of Pharmaceutical Sciences Bangkok Thailand Department of Pharmacology Faculty of Science Mahidol University Bangkok Thailand Biocatalyst and Environmental Biotechnology Reseach Unit Department of Biochemistry Faculty of Science Chulalongkorn University Bangkok Thailand Program in Bioinformatics and Computational Biology Graduate School Chulalongkorn University Bangkok Thailand Division of Medical Oncology Department of Medicine Chulalongkorn University Bangkok Thailand College of Materials Innovation and Technology King Mongkut’s Institute of Technology Ladkrabang Bangkok Thailand

Background: Metal oxide nanomaterials are increasingly being exploited in cancer therapy thanks to their unique properties, which can enhance the efficacy of current cancer therapies. However, the nanotoxicity and mechanism of Ti0.8O2 nanosheets for specific site-targeting strategies in NSCLC have not yet been investigated. Methods: The effects of Ti0.8O2 nanosheets on cytotoxicity in NSCLC cells and normal cells were examined. The apoptosis characteristics, including condensed and fragmented nuclei, as assessed by positive staining with annexin V. The cellular uptake of the nanosheets and the induction of stress fiber were assessed via transmission electron microscopy (TEM) and scanning electron microscopy (SEM) analyses, respectively. We also evaluated the expression of protein in death mechanism to identify the molecular mechanisms behind the toxicity of these cells. We investigated the relationship between S-nitrosylation and the increase in p53 stability by molecular dynamics. Results: Ti0.8O2 nanosheets caused cytotoxicity in several lung cancer cells, but not in normal cells. The nanosheets could enter lung cancer cells and exert an apoptosis induction. Results for protein analysis further indicated the activation of p53, increased Bax, decreased Bcl-2 and Mcl-1, and activation of caspase-3. The nanosheets also exhibited a substantial apoptosis effect in drug-resistant metastatic primary lung cancer cells, and it was found that the potency of the nanosheets was dramatically higher than that of cisplatin and etoposide. In terms of their mechanism of action, we found that the mode of apoptosis induction was through the generation of cellular ONOO− mediated the S-nitrosylation of p53 at C182. Molecular dynamics analysis further showed that the S-nitrosylation of one C182 stabilized the p53 dimer. Consequently, this nitrosylation of the protein led to an upregulation of p53 through its stabilization. Conclusions: Taking all the evidence together, we provided info

关键词： Molecular dynamics

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Navigating the challenges in creating complex data systems: a development philosophy

arXiv

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arXiv 2022年

作者： Dittmer, Sören Roberts, Michael Gilbey, Julian Biguri, Ander Preller, Jacobus Rudd, James H.F. Aston, John A.D. Schönlieb, Carola-Bibiane Selby, Ian Breger, Anna Thorpe, Matthew Weir-McCall, Jonathan R. Gkrania-Klotsas, Effrossyni Korhonen, Anna Jefferson, Emily Langs, Georg Yang, Guang Prosch, Helmut Stanczuk, Jan Tang, Jing Babar, Judith Sánchez, Lorena Escudero Teare, Philip Patel, Mishal Wassin, Marcel Holzer, Markus Walton, Nicholas Lió, Pietro Shadbahr, Tolou Sala, Evis Department of Applied Mathematics and Theoretical Physics University of Cambridge Cambridge United Kingdom Addenbrooke’s Hospital Cambridge University Hospitals NHS Trust Cambridge United Kingdom Department of Medicine University of Cambridge Cambridge United Kingdom Department of Pure Mathematics and Mathematical Statistics University of Cambridge Cambridge United Kingdom ZeTeM University of Bremen Bremen Germany Department of Radiology University of Cambridge Cambridge United Kingdom Faculty of Mathematics University of Vienna Austria Department of Mathematics University of Manchester Manchester United Kingdom Royal Papworth Hospital Cambridge Royal Papworth Hospital NHS Foundation Trust Cambridge United Kingdom Language Technology Laboratory University of Cambridge Cambridge United Kingdom Population Health and Genomics School of Medicine University of Dundee Dundee United Kingdom Department of Biomedical Imaging and Image-guided Therapy Computational Imaging Research Lab Medical University of Vienna Vienna Austria National Heart and Lung Institute Imperial College London London United Kingdom Research Program in Systems Oncology Faculty of Medicine University of Helsinki Helsinki Finland Data Science & Artificial Intelligence AstraZeneca Cambridge United Kingdom Clinical Pharmacology & Safety Sciences AstraZeneca Cambridge United Kingdom Contextflow GmbH Vienna Austria Institute of Astronomy University of Cambridge Cambridge United Kingdom Department of Computer Science and Technology University of Cambridge Cambridge United Kingdom

In this perspective, we argue that despite the democratization of powerful tools for data science and machine learning over the last decade, developing the code for a trustworthy and effective data science system (DSS) is getting harder. Perverse incentives and a lack of widespread software engineering (SE) skills are among many root causes we identify that naturally give rise to the current systemic crisis in reproducibility of DSSs. We analyze why SE and building large complex systems is, in general, hard. Based on these insights, we identify how SE addresses those difficulties and how we can apply and generalize SE methods to construct DSSs that are fit for purpose. We advocate two key development philosophies, namely that one should incrementally grow – not biphasically plan and build – DSSs, and one should always employ two types of feedback loops during development: one which tests the code’s correctness and another that evaluates the code’s efficacy. Copyright © 2022, The Authors. All rights reserved.

关键词： Software engineering

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Analysis and approximations of dirichlet boundary control of stokes flows in the energy space

arXiv

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arXiv 2020年

作者： Gong, Wei Mateos, Mariano Singler, John R. Zhang, Yangwen State Key Laboratory of Scientific and Engineering Computing Institute of Computational Mathematics National Center for Mathematics and Interdisciplinary Sciences Academy of Mathematics and Systems Science Chinese Academy of Sciences Beijing100190 China Dpto. de Matemáticas Universidad de Oviedo Campus de Gijón Spain Department of Mathematics and Statistics Missouri University of Science and Technology RollaMO United States Department of Mathematical Science University of Delaware NewarkDE United States

We study Dirichlet boundary control of Stokes flows in 2D polygonal domains. We consider cost functionals with two different boundary control regularization terms: the L2 norm and an energy space seminorm. We prove well-posedness and regularity results for both problems, develop finite element discretizations for both problems, and prove finite element error estimates for the latter problem. The motivation to study the energy space problem follows from our analysis: we prove that the choice of the control space L2(Γ) can lead to an optimal control with discontinuities at the corners, even when the domain is convex. We observe this phenomenon in numerical experiments. This behavior does not occur in Dirichlet boundary control problems for the Poisson equation on convex polygonal domains, and may not be desirable in real applications. For the energy space problem, we derive the first order optimality conditions, and show that the solution of the control problem is more regular than the solution of the problem with the L2(Γ) regularization. We also prove a priori error estimates for the control in the energy norm, and present several numerical experiments for both control problems on convex and nonconvex domains. © 2020, CC0.

关键词： Poisson equation

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Localization transition in three-dimensional stealthy hyperuniform disordered systems

arXiv

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arXiv 2021年

作者： Sgrignuoli, F. Torquato, S. Dal Negro, L. Department of Electrical and Computer Engineering & Photonics Center Boston University 8 Saint Mary’s Street BostonMA02215 United States Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials Program in Applied and Computational Mathematics Princeton University PrincetonNJ08540 United States Division of Material Science and Engineering Boston University 15 Saint Mary’s Street BrooklineMA02446 United States Department of Physics Boston University 590 Commonwealth Avenue BostonMA02215 United States

The purpose of this work is to understand the fundamental connection between structural correlations and light localization in three-dimensional (3D) open scattering systems of finite size. We numerically investigate the transport of vector electromagnetic waves scattered by resonant electric dipoles spatially arranged in 3D space by stealthy hyperuniform disordered point patterns. Three-dimensional stealthy hyperuniform disordered systems (3D-SHDS) are engineered with different structural correlation properties determined by their degree of stealthiness χ. Such fine control of exotic states of amorphous matter enables the systematic design of optical media that interpolate in a tunable fashion between uncorrelated random structures and crystalline materials. By solving the electromagnetic multiple scattering problem using Green’s matrix spectral method, we establish a transport phase diagram that demonstrates a clear delocalization-localization transition beyond a critical scattering density that depends on χ. The transition is characterized by studying the Thouless number and the spectral statistics of the scattering resonances. In particular, by tuning the χ parameter, we demonstrate large spectral gaps and suppressed sub-radiant proximity resonances, facilitating light localization. Moreover, consistently with previous studies, our results show a region of the transport phase diagram where the investigated scattering systems become transparent. Our work provides a systematic description of the transport and localization properties of light in stealthy hyperuniform structures and motivates the engineering of novel photonic systems with enhanced light-matter interactions for applications to both classical and quantum devices. Copyright © 2021, The Authors. All rights reserved.

关键词： Phase diagrams

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Double explosive Kuramoto transition in hypergraphs

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Physical Review Research 2025年第2期7卷 L022049-L022049页

作者： Sangita Dutta Prosenjit Kundu Pitambar Khanra Ludovico Minati Stefano Boccaletti Pinaki Pal Chittaranjan Hens Department of Mathematics National Institute of Technology Durgapur 713209 India Dhirubhai Ambani Institute of Information and Communication Technology Gandhinagar Gujarat 382007 India Department of Chemical and Biological Engineering The State University of New York at Buffalo Buffalo New York 14260 USA School of Life Science and Technology University of Electronic Science and Technology of China 611731 Chengdu China Center for Mind/Brain Sciences (CIMeC) University of Trento I-38123 Trento Italy Sino-Europe Complexity Science Center North University of China 030051 Taiyuan China Research Institute of Interdisciplinary Intelligent Science Ningbo University of Technology 315104 Ningbo China CNR - Institute of Complex Systems Via Madonna del Piano 10 I-50019 Sesto Fiorentino Italy Center for Computational Natural Science and Bioinformatics International Institute of Informational Technology Gachibowli Hyderabad 500032 India

This study aims to develop a generalized concept that will enable double explosive transitions in the forward and backward directions or a combination thereof. We found two essential factors for generating such phase transitions: the use of higher-order (triadic) interactions and the partial adaptation of a global order parameter acting on the triadic coupling. A compromise between the two factors may result in a double explosive transition. To reinforce numerical observations, we employed the Ott-Antonsen ansatz. We observed that for a wide class of hypergraphs, combining two elements can result in a double explosive transition.

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