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A generative artificial intelligence framework based on a molecular diffusion model for the design of metal–organic frameworks for carbon capture

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arXiv

arXiv 2023年

作者： Park, Hyun Yan, Xiaoli Zhu, Ruijie Huerta, Eliu A. Chaudhuri, Santanu Cooper, Donny Foster, Ian Tajkhorshid, Emad Data Science and Learning Division Argonne National Laboratory LemontIL60439 United States Theoretical and Computational Biophysics Group NIH Resource Center for Macromolecular Modeling and Visualization Beckman Institute for Advanced Science and Technology University of Illinois at Urbana-Champaign UrbanaIL61801 United States Center for Biophysics and Quantitative Biology University of Illinois at Urbana-Champaign UrbanaIL61801 United States Multiscale Materials and Manufacturing Lab University of Illinois Chicago ChicagoIL60607 United States Department of Materials Science and Engineering Northwestern University EvanstonIL60208 United States Department of Computer Science University of Chicago ChicagoIL60637 United States Department of Physics University of Illinois at Urbana-Champaign UrbanaIL61801 United States Computational Science and Engineering Data Science and AI Department TotalEnergies EP Research & Technology USA LLC HoustonTX77002 United States Department of Biochemistry University of Illinois at Urbana-Champaign UrbanaIL61801 United States

Metal–organic frameworks (MOFs) exhibit great promise for CO2 capture. However, finding the best performing materials poses computational and experimental grand challenges in view of the vast chemical space of potential building blocks. Here, we introduce GHP-MOFassemble, a generative artificial intelligence (AI), high performance framework for the rational and accelerated design of MOFs with high CO2 adsorption capacity and synthesizable linkers. GHP-MOFassemble generates novel linkers, assembled with one of three pre-selected metal nodes (Cu paddlewheel, Zn paddlewheel, Zn tetramer) into MOFs in a primitive cubic topology. GHP-MOFassemble screens and validates AI-generated MOFs for uniqueness, synthesizability, structural validity, uses molecular dynamics simulations to study their stability and chemical consistency, and crystal graph neural networks and Grand Canonical Monte Carlo simulations to quantify their CO2 adsorption capacities. We present the top six AI-generated MOFs with CO2 capacities greater than 2m molg−1, i.e., higher than 96.9% of structures in the hypothetical MOF dataset. Copyright © 2023, The Authors. All rights reserved.

关键词： Carbon dioxide

modeling Competence Framework Elements with an Ontology-based Approach

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Modeling Competence Framework Elements with an Ontology-base...

IEEE Conference on Commerce and Enterprise Computing, CEC

作者： Rodrigo F. Calhau Satyanarayana Kokkula David Cameron Giancarlo Guizzardi João Paulo A. Almeida LEDS Research Group Federal Institute of Espírito Santo (IFES) Serra Brazil Dep. of Science and Industry Systems University of South-Eastern Norway Kongsberg Norway Centre for Scalable Data Access University of Oslo (UiO) Oslo Norway Semantics Cybersecurity & Services Group University of Twente Enschede The Netherlands Ontology & Concep. Modeling Research Group Federal University of Espírito Santo (UFES) Vitória Brazil

Organizations are required to pay constant attention to human resource development in order to prosper. Competence frameworks have received increased attention in this context, as the availability of qualified people with the right combination of competences establishes itself as a major issue for organizational performance. This paper investigates the modeling of competence frameworks in Enterprise Architecture: (i) we identify a key set of competence-related concepts found in competence frameworks; (ii) analyze them using the Unified Foundational Ontology to build a reference Competence Ontology, and, then; (iii) propose well-founded representation patterns for competence modeling in the ArchiMate EA language, discussing how these patterns can be embedded in enterprise competence-based practices.

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Stability of Ecological Systems: A Theoretical Review

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arXiv

arXiv 2023年

作者： Chen, Can Wang, Xu-Wen Liu, Yang-Yu School of Data Science and Society Department of Mathematics University of North Carolina at Chapel Hill Chapel HillNC27599 United States Channing Division of Network Medicine Department of Medicine Brigham and Women’s Hospital Harvard Medical School BostonMA02115 United States Carl R. Woese Institute for Genomic Biology Center for Artificial Intelligence and Modeling University of Illinois at Urbana-Champaign ChampaignIL61801 United States

The stability of ecological systems is a fundamental concept in ecology, which offers profound insights into species coexistence, biodiversity, and community persistence. In this article, we provide a systematic and comprehensive review on the theoretical frameworks for analyzing the stability of ecological systems. Notably, we survey various stability notions, including linear stability, sign stability, diagonal stability, D-stability, total stability, sector stability, structural stability, and higher-order stability. For each of these stability notions, we examine necessary or sufficient conditions for achieving such stability and demonstrate the intricate interplay of these conditions on the network structures of ecological systems. Finally, we explore the future prospects of these stability notions. Copyright © 2023, The Authors. All rights reserved.

关键词： Biodiversity

Equal compensations under actuarially fair contributions in endowment contingency funds

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Risk Sciences

Risk sciences 2025年 1卷

作者： Michel Denuit Christian Y. Robert Institute of Statistics Biostatistics and Actuarial Science - ISBA Louvain Institute of Data Analysis and Modeling - LIDAM UCLouvain Louvain-la-Neuve Belgium Laboratory in Finance and Insurance - LFA CREST - Center for Research in Economics and Statistics ENSAE Paris France

This paper considers risk-sharing schemes, aiming to demonstrate that it is possible to enforce equal compensations by charging actuarially fair contributions. Specifically, consider a group of individuals exposed to the occurrence of a predefined event with adverse financial consequences such as death, survival or being diagnosed with a critical illness for instance. All members of the group agree to contribute in advance a fixed amount to a pool constituted over a reference period with the understanding that the sum of the contributions is shared in arrear among those participants having experienced the predefined event. This allocation is either uniform among claiming participants, each one receiving an equal share of total contributions, or participants are offered the choice to select a desired protection level. In the latter case, participants are free to subscribe one or several units of protection from the fund, and the total amount collected in advance is shared in arrear, equally among all units held by those participants who experienced the predefined event. Endowment contingency funds aim to provide participants with a cheap and effective protection compared to commercial insurance. The reason is that the proposed system is fully funded so that there is no risk borne by the organizer. The benefits in case the event occurs are therefore random but the volatility of the terminal payouts turns out to be limited when the number of participants gets large enough. Under independence, insurance at fair price is recovered at the limit, within infinitely large pools. As an application, the paper considers mutual aid funds and survivor funds. A comparison with takaful insurance is performed.

关键词： Risk pooling Conditional mean risk-sharing Actuarial fairness Mutual inheritance Insurance at fair price

Nutrient Addition Alters Drought Resistance and Resilience Via Forb Abundance in a Temperate Grassland

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SSRN 2024年

作者： Luo, Dengnan Yang, Guojiao Zhang, Guangru Liu, Qianguang Guo, Qun Li, Shenggong Xie, Yun Hu, Zhongmin Facility of Geographical Science Beijing Normal University Beijing100875 China College of Arts and Sciences Beijing Normal University at Zhuhai Zhuhai519087 China Hainan Baoting Tropical Rainforest Ecosystem Observation and Research Station School of Ecology Hainan University Haikou570228 China School of Geography South China Normal University Guangzhou510631 China Key Laboratory of Ecosystem Network Observation and Modeling Institute of Geographic Sciences and Natural Resources Research Chinese Academy of Sciences Beijing100101 China College of Resources and Environment University of the Chinese Academy of Sciences Beijing101408 China National Ecosystem Science Data Center Beijing100101 China

Nutrient addition has resulted in profound effects on grassland ecosystems. Yet, the response and ecological mechanisms of grassland ecosystem resistance and resilience in relation to nutrient inputs are not fully understood. We investigated the effects of nutrient addition on resistance and resilience of a temperate grassland during a severe drought event. Our findings demonstrated that nutrient addition significantly alters ecosystem resistance and resilience. The resistance of both the community and forb was decreased by nitrogen (N) addition, while only forb resistance was significantly decreased under phosphorus (P) addition. Interestingly, N addition also hindered the community and forb resilience, whereas community resilience significantly enhanced under P addition. Unexpectedly, even although nutrient addition significantly affected grass biomass, grass resistance and resilience were not significantly altered by nutrient addition. Conversely, forb biomass was not significantly influenced by nutrient addition, but there was a noticeable decrease in forb abundance. Furthermore, structural equation models revealed that nutrient addition affect community drought resistance and resilience by altering the stability dimension of functional groups via forb abundance. Our outcomes highlight the crucial function of forbs in sustaining grassland ecosystem stability in the face of global change. Moreover, it provides crucial scientific evidence for the scientific management and sustainable preservation of ecosystem services in grassland ecosystems under global change. © 2024, The Authors. All rights reserved.

关键词： Drought

Biomass Energy May Mitigate Energy Shortages and Reduce Carbon Emissions in Asia

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SSRN 2022年

作者： Li, Yong Wang, Zhaosheng Huang, Mei Gong, He Sun, Hongfu Zhu, Lin National Ecosystem Science Data Center Key Laboratory of Ecosystem Network Observation and Modeling Institute of Geographic Sciences and Natural Resources Research Chinese Academy of Sciences Beijing China College of Geoscience and Surveying Engineering China University of Mining and Technology Beijing100083 China National Satellite Meteorological Center China Meteorological Administration Beijing China

Biomass energy is a key component of renewable new energy, which is very important for energy security and environmental protection. Meanwhile, Asia is a region with intensive global energy consumption. It is of great significance to clarify its biomass energy potential and its role in energy and environment. So, we used MODIS NPP to evaluate potential biomass energy reserves and their temporal and spatial changes in Asia. The results show that the total potential biomass energy in Asia is 327.68 ± 11.11 EJ, which is approximately equal to the total energy use in all of Asia over the four years. In addition, we used the AHP and cluster analysis to investigate the degree of energy shortage in Asian *** supplying biomass energy for energy use in various countries, the number of countries with severe, moderate and mild energy shortages in Asia will decrease by 8.5%, 12.7% and 6.4% respectively. In addition, if 50% of conventional energy in Asia is replaced by biomass, its total carbon dioxide emissions will be reduced by 33% to 44%. Taken together, this shows that Asia's abundant biomass energy reserves can help alleviate energy shortages in various countries and reduce regional carbon dioxide emissions. © 2022, The Authors. All rights reserved.

关键词： Energy security

Getting Ready for the European Health data Space (Ehds): The Iderha's Plan to Align with the Ehds Requirements for the Secondary Use of Health data

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SSRN 2024年

作者： Hussein, Rada Balaur, Irina Burmann, Anja Ćwiek-Kupczyńska, Hanna Gadiya, Yojana Ghosh, Soumyabrata Jayathissa, Prabath Katsch, Florian Kremer, Andreas Lähteenmäki, Jaakko Meng, Zhaoling Morasek, Kathrin Rancourt, Rebecca C. Satagopam, Venkata Sauermann, Stefan Scheider, Simon Stamm, Tanja A. Muehlendyck, Christian Gribbon, Philip Ludwig Boltzmann Institute for Digital Health and Prevention Salzburg Austria Luxembourg Centre for Systems Biology University of Luxembourg Luxembourg Fraunhofer Institute for Software and Systems Engineering Dortmund Germany Discovery Research Screening Port Hamburg Germany Theodor Stern Kai 7 Frankfurt60590 Germany Bonn-Aachen International Center for Information Technology University of Bonn Bonn Germany Center for Medical Data Science Medical University of Vienna Vienna Austria ITTM S.A. Luxembourg VTT Technical Research Centre of Finland Ltd Espoo Finland Clinical Modeling and Evidence Integration Sanofi CambridgeMA United States Institute of Outcomes Research Center for Medical Data Science Medical University of Vienna Austria Ludwig Boltzmann Institute for Arthritis and Rehabilitation Vienna Austria Medical School Berlin Berlin Germany Faculty Life Science Engineering FH Technikum Wien Vienna Austria TU Dortmund Dortmund Germany Johnson & Johnson Medical GmbH Norderstedt Germany

Objective: The European Health data Space (EHDS) shapes the digital transformation of healthcare in Europe. The EHDS regulations will also accelerate the use of health data for research, innovation, policy-making, and regulatory activities for secondary use of data (known as EHDS2). The Integration of heterogeneous data and Evidence towards Regulatory and HTA Acceptance (IDERHA) project builds one of the first pan-European health data spaces in alignment with the EHDS2 requirements, addressing lung cancer as a *** and Methods: In this study, we conducted a comprehensive review of the EHDS regulations and technical requirements for EHDS2. Mainly utilizing the results of the Joint Action Towards the European Health data Space (TEHDAS) project to identify the framework of IDERHA’s alignment with EHDS. We also conducted an internal webinar and an external workshop with EHDS experts to share expertise on the EHDS requirements and ***: We identified the minimum-set of requirements for aligning IDERHA infrastructure with the planned EHDS regulations, including user journey, concepts, terminologies, and standards. The future IDERHA framework (i.e., platform architecture, standardization approaches, documentation, etc.) will be developed ***: The IDERHA's alignment plan with EHDS2 necessitates the implementation of three categories of standardization for: data discoverability (DCAT-AP), enabling semantics interoperability (OMOP), and health data exchange (DICOM and FHIR). The main challenge is that some standards are still being refined, e.g., the extension of the DCAT-AP (HealthDCAT-AP). Additionally, extensions to the OHDSI OMOP CMD for representing the Patient-Generated Health data are still needed. Finally, proper mapping between standards (FHIR/OMOP) is a prerequisite for proper data ***: Collaboration, sharing lessons learned, and creating synergy among the current EHDS initiatives and projects are critical

关键词： Electronic data interchange

Florid – a Nationwide Identification Service for Plants from Photos and Habitat Information

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SSRN 2024年

作者： Brun, Philipp de Witte, Lucienne Popp, Manuel Richard Zurell, Damaris Karger, Dirk Nikolaus Descombes, Patrice de Lutio, Riccardo Wegner, Jan Dirk Bornand, Christophe Eggenberg, Stefan Olevski, Tasko Zimmermann, Niklaus E. Swiss Federal Research Institute WSL Birmensdorf8903 Switzerland Musée et jardins botaniques cantonaux Lausanne1007 Switzerland Institute of Biochemistry and Biology University of Potsdam Potsdam14469 Germany EcoVision Lab Photogrammetry and Remote Sensing ETH Zurich Zürich8092 Switzerland Department of Mathematical Modeling and Machine Learning University of Zurich Zürich8057 Switzerland InfoFlora Switzerland Bern3013 Switzerland Swiss Data Science Center ETH Zurich Zürich8092 Switzerland University of Basel Switzerland

Citizen science has become key to biodiversity monitoring but critically depends on accurate quality control that is scalable and tailored to the focal region. We developed FlorID, a free-to-use identification service for all native and many non-native plants of Switzerland. FlorID can identify >3000 species, using vision transformers trained on 1.5M photos, and ecological predictions from multilayer perceptrons, trained on 6.7M occurrence observations and 20 high-resolution environmental variables. Embedded in a free-to-use application programming interface, FlorID can be accessed directly, via webservice, and via FlorApp smartphone application. If multiple images and spatiotemporal location are available, FlorID correctly identifies 93% of field observations and has a top-5 accuracy of 99%. Ecological predictions boost identification success especially for native species with distinct distributions. By evaluating information on appearance and fine-grained ecology, FlorID is a blueprint for similar solutions targeting different taxa or regions, and a basis for developments like automated community inventories. © 2024, The Authors. All rights reserved.

关键词： Blueprints

Influence of Key Ecological Function Area Policy on the Components of Water Balance-A Case Study in Yangtze River Basin

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SSRN 2025年

作者： You, Guangyong Xu, Yan Zhang, Minxia Gao, Yuanyun He, Honglin Zhang, Mengyu Liu, Bo Zhu, Minxin You, Juan Nanjing Institute of Environmental Sciences Ministry of Ecology and Environment Jiangsu Nanjing210042 China Jiangsu Frontier Electric Power Technology Company Limited Jiangsu Nanjing211102 China Key Laboratory of Ecosystem Network Observation and Modeling Institute of Geographic Sciences and Natural Resources Research Chinese Academy of Sciences Beijing100101 China National Ecosystem Science Data Center Beijing100101 China College of Resources and Environment University of Chinese Academy of Sciences Beijing100190 China School of Remote Sensing and Geomatics Engineering Nanjing University of Information Science and Technology Jiangsu Nanjing210044 China Hebei Engineering Consulting Institute Hebei Shijiazhuang050057 China

The National Key Ecological Function Area (KEFA) policy of China, the world's largest ecological compensation program, played an important role in improving the ecological functions. To reveal the effects of KEFA on land surface water balance components, this study analyzed the difference between KEFA area and the rest of the area (NKEF) in Yangtze River Basin (YRB). The results showed that, 1) the KEFA had higher interception loss (Ei) but lower actual evaporation (Ea) and transpiration (Et) than NKEF. The proportions of Ea, Et, Ei to precipitation (Pre) were higher in KEFA than NKEF, suggesting the KEFA had higher water consumption possibly resulting from the vegetation growth and dynamics. 2) Over the past decades, Ea, Et, and Ei, as well as their proportions to Precipitation (PRE), were significantly increased in YRB. A significant change point around the year 2000 coincided with the climate cycles periods and implementations of national ecological restoration programs i.e. National Grain for Green Program. 3) The long-term trends of Ea/Pre and the Ei/Pre were higher in KEFA than NKEF, especially for the post-2000 period. Compared with pre-2000 period, The Ea/Pre, Et/Pre of the NKEF in the post-2000 period displayed sharp decrease, suggesting the decreasing vegetation cover and water consumption. This study revealed the hydrological effects of KEFA policy, the findings are meaningful in evaluating and optimizing the KEFA policy. © 2025, The Authors. All rights reserved.

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