检索结果-内蒙古大学图书馆

73rd International Astronautical Congress, IAC 2022

作者： Shukla, Aayush Thuluva, Sushmith Kodukula, Ananya Bharadwaj, Vyoma Jain, Alankriti Shadaksharaiah, Anushree maligehalli Pulicallu, Greeshmanth Kadagadakai, Vishnurat Rai, Riddhi mitra, Ruhi Prabhu, m. Nanditha Department of Artificial Intelligence & Machine Learning Ramaiah Institute of Technology MSRIT Post M S Ramaiah Nagar MSR Nagar Karnataka Bengaluru560054 India Department of Electrical and Computer Engineering Carnegie Mellon University 5000 Forbes Ave PittsburghPA15213 United States Department of Computer Science & Engineering Ramaiah Institute of Technology MSRIT Post M S Ramaiah Nagar MSR Nagar Karnataka Bengaluru560054 India Department of Electronics & Telecommunication Engineering Ramaiah Institute of Technology MSRIT Post M S Ramaiah Nagar MSR Nagar Karnataka Bengaluru560054 India Department of Electronics & Instrumentation Engineering Ramaiah Institute of Technology MSRIT Post M S Ramaiah Nagar MSR Nagar Karnataka Bengaluru560054 India Department of Mechanical Engineering Ramaiah Institute of Technology MSRIT Post M S Ramaiah Nagar MSR Nagar Karnataka Bengaluru560054 India Department of Artificial Intelligence & Data Science Ramaiah Institute of Technology MSRIT Post M S Ramaiah Nagar MSR Nagar Karnataka Bengaluru560054 India Department of Information Science & Engineering Ramaiah Institute of Technology MSRIT Post M S Ramaiah Nagar MSR Nagar Karnataka Bengaluru560054 India

Space debris is one significant setback in our attempt to explore space and enhance satellite technology. Eradicating this upshot is eminent to our future missions and a safe environment for our planet. The scale of the space junk in the low earth orbit is around few hundreds of thousands and more, sizing from 10s of centimeters in diameter and lower. Although it is inevitable for the space debris to reenter the atmosphere naturally, it is a matter of years and hence the rate is too slow. With advances in the CubeSat technology, a variety of designs are possible for CubeSat systems to function as per the mission requirements. The current paper hence nominates an idea to remove some of the inoperative satellites and it's corresponding components with the help of a constellation of CubeSats that are equipped with distributed actuators for propulsion. The CubeSats are so designed to function as a propulsive device alone with minimal subsystem requirements. The constellation is contained in a cuboidal station with CubeSats docked on all the lateral sides. Once a target body is locked and intended to be removed, the constellation releases one or more CubeSats en route to the target body. Once at site, the CubeSats attach themselves to the target and propel the body to reenter the atmosphere. This constellation station is so designed to be compatible for reusability and the maintenance of such a design is discussed in the paper. The entire approach is thoroughly analyzed investigating multiple designs for the CubeSats. An additional benefit of the proposed idea is to ensure an immediate solution for deorbiting any critically unstable debris in the future in an event of emergency. Copyright © 2022 by the International Astronautical Federation (IAF). All rights reserved.

关键词： Space debris

来源：评论

学校读者我要写书评

暂无评论

Impact of noise on inverse design: The case of NmR spectra matching

arXiv

引用

arXiv 2023年

作者： Lemm, Dominik von Rudorff, Guido Falk von Lilienfeld, O. Anatole University of Vienna Faculty of Physics Kolingasse 14-16 ViennaAT-1090 Austria University of Vienna Vienna Doctoral School in Physics Boltzmanngasse 5 ViennaAT-1090 Austria University Kassel Department of Chemistry Heinrich-Plett-Str.40 Kassel34132 Germany Heinrich-Plett-Straße 40 Kassel34132 Germany Departments of Chemistry Materials Science and Engineering and Physics University of Toronto St. George Campus TorontoON Canada Vector Institute for Artificial Intelligence TorontoONM5S 1M1 Canada Machine Learning Group Technische Universität Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany

Despite its fundamental importance and widespread use for assessing reaction success in organic chemistry, deducing chemical structures from nuclear magnetic resonance (NmR) measurements has remained largely manual and time consuming. To keep up with the accelerated pace of automated synthesis in self driving laboratory settings, robust computational algorithms are needed to rapidly perform structure elucidations. We analyse the effectiveness of solving the NmR spectra matching task encountered in this inverse structure elucidation problem by systematically constraining the chemical search space, and correspondingly reducing the ambiguity of the matching task. Numerical evidence collected for the twenty most common stoichiometries in the Qm9-NmR data base indicate systematic trends of more permissible machine learning prediction errors in constrained search spaces. Results suggest that compounds with multiple heteroatoms are harder to characterize than others. Extending Qm9 by ∼10 times more constitutional isomers with 3D structures generated by Surge, ETKDG and CREST, we used mL models of chemical shifts trained on the Qm9-NmR data to test the spectra matching algorithms. Combining both 13C and 1H shifts in the matching process suggests twice as permissible machine learning prediction errors than for matching based on 13C shifts alone. Performance curves demonstrate that reducing ambiguity and search space can decrease machine learning training data needs by orders of magnitude. © 2023, CC BY.

关键词： Inverse problems

来源：评论

学校读者我要写书评

暂无评论

Improved decision making with similarity based machine learning: Applications in chemistry

arXiv

引用

arXiv 2022年

作者： Lemm, Dominik von Rudorff, Guido Falk von Lilienfeld, O. Anatole University of Vienna Faculty of Physics Kolingasse 14-16 ViennaAT-1090 Austria University of Vienna Vienna Doctoral School in Physics Boltzmanngasse 5 ViennaAT-1090 Austria Departments of Chemistry Materials Science and Engineering and Physics University of Toronto St. George Campus TorontoON Canada Vector Institute for Artificial Intelligence TorontoONM5S 1M1 Canada Machine Learning Group Technische Universität Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany

Despite the fundamental progress in autonomous molecular and materials discovery, data scarcity throughout chemical compound space still severely hampers the use of modern ready-made machine learning models as they rely heavily on the paradigm,’the bigger the data the better’. Presenting similarity based machine learning (SmL), we show an approach to select data and train a model on-the-fly for specific queries, enabling decision making in data scarce scenarios in chemistry. By solely relying on query and training data proximity to choose training points, only a fraction of data is necessary to converge to competitive performance. After introducing SmL for the harmonic oscillator and the Rosenbrock function, we describe applications to scarce data scenarios in chemistry which include quantum mechanics based molecular design and organic synthesis planning. Finally, we derive a relationship between the intrinsic dimensionality and volume of feature space, governing the overall model accuracy. © 2022, CC BY.

关键词： Decision making

来源：评论

学校读者我要写书评

暂无评论

An Investigation of Smart Detection for Small Lung Tumor with Tumor Pattern Recognition Algorithm

An Investigation of Smart Detection for Small Lung Tumor wit...

引用

Artificial Intelligence and Knowledge Discovery in Concurrent engineering (ICECONF), International Conference on

作者： G. Hariharan P. Prasanth P. Arthi Devarani T. Sajana Indhumathi C Ashok Kumar Deportment of Artificial Intelligence and Machine Learning Malla Reddy University Hyderabad Telangana India Department of Information Technology Vel Tech Multi Tech Dr. Rangarajan Dr.Sakunthala Engineering College Chennai Tamil Nadu India Department of Electronics and Communication Engineering R. M K College of Engineering and Technology Thiruvallur Tamil Nadu India Department of Artificial Intelligence and Data Science KoneruLakshmaiah Education Foundation Vaddeswaram Andhra Pradesh India Department of Computer Science and Business Systems R.M. K. Engineering College Kavaraipettai Tamil Nadu Department of Computer Science BanasthaliVidyapith Rajasthan India

The Small-cell lung tumor is the prime public concern, resulting in increased mortality. Various therapeutic approaches have made progress in the handling of small-cell lung tumor. It's considered the backbone of cytotoxic chemotherapy treatment. However, clinical research shows that because small-cell lung tumor is chemically approachable, high response rates among small-cell lung tumorinfecters are generally not translated into cure. Therefore, it is high time to make progress in small-cell lung tumor research because every success in clinical trials is fought, and every failure is a lesson. A recent study of small-cell lung tumor has improved the prognosis of patients. Some notable research areas have provided new options for patients by conducting multiple clinical trials. In this paper smart edge detection based small lung tumor identification method was proposed. This model operates with the pattern recognition algorithm model. This algorithm smartly finds the edges of the tumor cells and provides the edge results. This will helpful for the doctors to identify the tumor part exactly.

关键词： Chemotherapy Image edge detection Lung cancer medical services Clinical trials Knowledge discovery Concurrent engineering

来源：评论

学校读者我要写书评

暂无评论

Relative energies without electronic perturbations via Alchemical Integral Transform

arXiv

引用

arXiv 2022年

作者： Krug, Simon León von Rudorff, Guido Falk von Lilienfeld, O. Anatole University of Vienna Computational Materials Physics Kolingasse 14-16 Vienna1090 Austria Machine Learning Group Technische Universität Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany University of California Los Angeles 460 Portola Plaza Los AngelesCA90095 United States Vector Institute for Artificial Intelligence TorontoONM5S 1M1 Canada Departments of Chemistry Materials Science and Engineering and Physics University of Toronto St. George Campus TorontoON Canada

We show that the energy of a perturbed system can be fully recovered from the unperturbed system's electron density. We derive an alchemical integral transform by parametrizing space in terms of transmutations, the chain rule and integration by parts. Within the radius of convergence, the zeroth order yields the energy expansion at all orders, restricting the textbook statement by Wigner that the p-th order wave function derivative is necessary to describe the (2p + 1)-th energy derivative. Without the need for derivatives of the electron density, this allows to cover entire chemical neighborhoods from just one quantum calculation instead of single systems one-by-one. Numerical evidence presented indicates that predictive accuracy is achieved in the range of mHa for the harmonic oscillator or the morse potential, and in the range of machine accuracy for hydrogen-like atoms. Considering iso-electronic nuclear charge variations by one proton in all multi-electron atoms from He to Ne, alchemical integral transform based estimates of the relative energy deviate by only few mHa from corresponding Hartree-Fock reference numbers. © 2022, CC BY.

关键词： Carrier concentration

来源：评论

学校读者我要写书评

暂无评论

Weisfeiler and Leman go machine learning: the story so far

The Journal of Machine Learning Research

引用

The Journal of machine learning Research 2023年第1期24卷 15865-15923页

作者： Christopher morris Yaron Lipman Haggai maron Bastian Rieck Nils m. Kriege martin Grohe matthias Fey Karsten Borgwardt Department of Computer Science RWTH Aachen University Aachen Germany Meta AI Research Department of Computer Science and Applied Mathematics Weizmann Institute of Science Rehovot Israel NVIDIA Research Tel Aviv Israel AIDOS Lab Institute of AI for Health Helmholtz Zentrum München and Technical University of Munich Munich Germany Faculty of Computer Science and Research Network Data Science University of Vienna Vienna Austria Kumo.AI Mountain View CA Machine Learning & Computational Biology Lab Department of Biosystems Science and Engineering ETH Zürich Basel Switzerland and Swiss Institute of Bioinformatics Lausanne Switzerland

In recent years, algorithms and neural architectures based on the Weisfeiler-Leman algorithm, a well-known heuristic for the graph isomorphism problem, have emerged as a powerful tool for machine learning with graphs and relational data. Here, we give a comprehensive overview of the algorithm's use in a machine-learning setting, focusing on the supervised regime. We discuss the theoretical background, show how to use it for supervised graph and node representation learning, discuss recent extensions, and outline the algorithm's connection to (permutation-)equivariant neural architectures. moreover, we give an overview of current applications and future directions to stimulate further research.

关键词： machine learning for graphs graph neural networks Weisfeiler-Leman algorithm expressivity equivariance

来源：评论

学校读者我要写书评

暂无评论

Antisymmetry rules of response properties in certain chemical spaces

arXiv

引用

arXiv 2025年

作者： Shiraogawa, Takafumi Krug, Simon León Ehara, masahiro von Lilienfeld, O. Anatole Institute for Molecular Science National Institutes of Natural Sciences 38 Nishigonaka Myodaiji Okazaki444-8585 Japan Research Center for Computational Science National Institutes of Natural Sciences 38 Nishigonaka Myodaiji Okazaki444-8585 Japan The Graduate University for Advanced Studies 38 Nishigonaka Myodaiji Okazaki444-8585 Japan Machine Learning Group Technische Universität Berlin Berlin10587 Germany Chemical Physics Theory Group Department of Chemistry University of Toronto St. George Campus TorontoM5S3H6 Ontario Canada Department of Materials Science and Engineering University of Toronto St. George Campus TorontoM5S 3E4 Ontario Canada Vector Institute for Artificial Intelligence TorontoM5S 1M1 Ontario Canada Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany Department of Physics University of Toronto St. George Campus TorontoM5S 1A7 Ontario Canada Acceleration Consortium University of Toronto TorontoM5R 0A3 Ontario Canada

Understanding chemical compound space (CCS), a set of molecules and materials, is crucial for the rational discovery of molecules and materials. Concepts of symmetry have recently been introduced into CCS to account for near degeneracies and differences in electronic energies between iso-electronic materials. In this work, we present approximate relationships of response properties based on a first-principles view of CCS. They have been derived from perturbation theory and antisymmetry considerations involving nuclear charges. These rules allow approximate predictions of relative response properties of pairs of distinct compounds with opposite nuclear charge variations from a highly symmetric reference material, without the need for experiments or quantum chemical calculations of each compound. We numerically and statistically verified these rules for electric and magnetic response properties (electric dipole moment, polarizabilities, hyperpolarizabilities, and magnetizabilities) among charge-neutral and iso-electronic BN-doped polycyclic aromatic hydrocarbon derivatives of naphthalene, anthracene, and pyrene. Our analysis indicates that, despite their simplicity, antisymmetry rule-based predictions are remarkably accurate, enabling dimensionality reduction of CCS. Response properties in alchemical perturbation density functional theory were investigated to clarify the origin of this predictive power. © 2025, CC BY.

关键词： Naphthalene

来源：评论

学校读者我要写书评

暂无评论

Encrypted machine learning of molecular quantum properties

arXiv

引用

arXiv 2022年

作者： Weinreich, Jan von Rudorff, Guido Falk von Lilienfeld, O. Anatole University of Vienna Faculty of Physics Kolingasse 14-16 WienAT-1090 Austria University of Vienna Vienna Doctoral School in Physics Boltzmanngasse 5 Vienna1090 Austria University Kassel Department of Chemistry Heinrich-Plett-Str.40 Kassel34132 Germany Vector Institute for Artificial Intelligence TorontoONM5S 1M1 Canada Departments of Chemistry Materials Science and Engineering and Physics University of Toronto St. George Campus TorontoON Canada Machine Learning Group Technische Universität Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany

Large machine learning models with improved predictions have become widely available in the chemical sciences. Unfortunately, these models do not protect the privacy necessary within commercial settings, prohibiting the use of potentially extremely valuable data by others. Encrypting the prediction process can solve this problem by double-blind model evaluation and prohibits the extraction of training or query data. Unfortunately, contemporary mL models based on fully homomorphic encryption or federated learning are either too expensive for practical use or have to trade higher speed for weaker security. We have implemented secure and computationally feasible encrypted machine learning models using oblivious transfer enabling and secure predictions of molecular quantum properties across chemical compound space. However, we find that encrypted predictions using kernel ridge regression models are a million times more expensive than without encryption. This demonstrates a dire need for a compact machine learning model architecture, including molecular representation and kernel matrix size, that minimizes model evaluation costs. © 2022, CC BY.

关键词： Forecasting

来源：评论

学校读者我要写书评

暂无评论

From quantum alchemy to Hammett's equation: Covalent bonding from atomic energy partitioning

arXiv

引用

arXiv 2022年

作者： Sahre, michael J. von Rudorff, Guido Falk von Lilienfeld, O. Anatole University of Vienna Faculty of Physics Kolingasse 14-16 Vienna1090 Austria Währinger Str. 42 Vienna1090 Austria University Kassel Department of Chemistry Heinrich-Plett-Str.40 Kassel34132 Germany Vector Institute for Artificial Intelligence TorontoONM5S 1M1 Canada Departments of Chemistry Materials Science and Engineering and Physics University of Toronto St. George Campus TorontoON Canada Machine Learning Group Technische Universität Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany

We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, [EAB ≈ a − bZAZB + c(ZA7/3 + ZB7/3)]. The functional form of our expression models an alchemical atomic energy decomposition between participating atoms A and B. After calibration, reasonably accurate bond energy estimates are obtained for hydrogen-saturated diatomics composed of p-block elements coming from the same row 2 ≤ n ≤ 4 in the periodic table. Corresponding changes in bond energies due to substitution of atom B by C can be obtained via simple formulas. While being of different functional form and origin, our model is as simple and accurate as Pauling’s well-known electronegativity model. Analysis indicates that the model’s response in covalent bonding to variation in nuclear charge is near-linear—which is consistent with Hammett’s equation. © 2022, CC BY.

关键词： Atoms

来源：评论

学校读者我要写书评

暂无评论

Towards DmC accuracy across chemical space with scalable ∆-QmL

arXiv

引用

arXiv 2022年

作者： Huang, Bing von Lilienfeld, O. Anatole Krogel, Jaron T. Benali, Anouar University of Vienna Faculty of Physics Kolingasse 14-16 Vienna1090 Austria Departments of Chemistry Materials Science and Engineering and Physics University of Toronto St. George Campus TorontoON Canada Vector Institute for Artificial Intelligence TorontoONM5S 1M1 Canada Machine Learning Group Technische Universität Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany Materials Science and Technology Division Oak Ridge National Laboratory Oak RidgeTN37831 United States Computational Sciences Division Argonne National Laboratory ArgonneIL60439 United States

In the past decade, quantum diffusion monte Carlo (DmC) has been demonstrated to successfully predict the energetics and properties of a wide range of molecules and solids by numerically solving the electronic many-body Schrödinger equation. We show that when coupled with quantum machine learning (QmL) based surrogate methods the computational burden can be alleviated such that QmC shows clear potential to under-gird the formation of high quality descriptions across chemical space. We discuss three crucial approximations necessary to accomplish this: The fixed node approximation, universal and accurate references for chemical bond dissociation energies, and scalable minimal amons set based QmL (AQmL) models. Numerical evidence presented includes converged DmC results for over one thousand small organic molecules with up to 5 heavy atoms used as amons, and 50 medium sized organic molecules with 9 heavy atoms to validate the AQmL predictions. Numerical evidence collected for ∆-AQmL models suggests that already modestly sized QmC training data sets of amons suffice to predict total energies with near chemical accuracy throughout chemical space. Copyright © 2022, The Authors. All rights reserved.

关键词： Forecasting

来源：评论

学校读者我要写书评

暂无评论

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案：

请选择收藏分类：

通借通还

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：