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UniAutoML: A Human-Centered Framework for Unified Discriminative and Generative AutoML with Large Language Models

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arXiv 2024年

作者： Guo, Jiayi Chen, Zan Ji, Yingrui Zhang, Liyun Luo, Daqin Li, Zhigang Shen, Yiqin Glasgow College University of Electronic Science and Technology of China Chengdu China School of Engineering University of Glasgow Glasgow United Kingdom Toursun Synbio Shanghai China Aerospace Information Research Institute Chinese Academy of Sciences Beijing China School of Electronic Electrical and Communication Engineering University of Chinese Academy of Sciences Beijing China School of Information and Software Engineering University of Electronic Science and Technology of China Chengdu China Research Institute Ubtech Robotics Corp Shenzhen China Qiyuan Lab. Beijing China Department of Computer Science Johns Hopkins University MD United States

Automated Machine Learning (AutoML) can streamline the complexities of machine learning pipelines. However, existing AutoML frameworks focus on discriminative tasks leaving generative tasks unexplored. Moreover, existing AutoML frameworks often lack interpretability and user engagement during the model development and training process, due to the absence of human-centered designs. To address these challenges, we propose UniAutoML, a human-centered AutoML framework that leverages Large Language Models (LLMs) to unify the automation of both discriminative (e.g., Transformers and CNNs for classification or regression) and generative tasks (e.g., fine-tuning diffusion models or LLMs). UniAutoML enables natural language interactions between users and the framework to provide real-time feedback and progress updates, thus enhancing the interpretability, transparency, and user control, where users can seamlessly modify or refine the model training in response to evolving needs. To ensure the safety and reliability of LLM-generated content, UniAutoML incorporates a safety guard-line that filter inputs and censor outputs. We evaluated UniAutoML’s performance and usability through experiments conducted on eight diverse datasets and user studies involving 25 participants. Our results demonstrate that UniAutoML not only achieves higher performance but also improves user control and trust in the AutoML process, which makes ML more accessible and intuitive for a broader audience. The code for UniAutoML is available at: https://***/richarf22/UniAutoML. © 2024, CC BY.

关键词： Digital elevation model

AbdomenAtlas: A Large-Scale, Detailed-Annotated, & Multi-Center Dataset for Efficient Transfer Learning and Open Algorithmic Benchmarking

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arXiv 2024年

作者： Li, Wenxuan Qu, Chongyu Chen, Xiaoxi Bassi, Pedro R.A.S. Shi, Yijia Lai, Yuxiang Yu, Qian Xue, Huimin Chen, Yixiong Lin, Xiaorui Tang, Yutong Cao, Yining Han, Haoqi Zhang, Zheyuan Liu, Jiawei Zhang, Tiezheng Ma, Yujiu Wang, Jincheng Zhang, Guang Yuille, Alan Zhou, Zongwei Department of Computer Science Johns Hopkins University United States Department of Bioengineering University of Illinois Urbana-Champaign United States Alma Mater Studiorum University of Bologna Italy Center for Biomolecular Nanotechnologies Istituto Italiano di Tecnologia Italy LKS Faculty of Medicine The University of Hong Kong Hong Kong Department of Computer Science Southeast University China Department of Radiology Southeast University Zhongda Hospital China Department of Medical Oncology The First Hospital of China Medical University China The Second Clinical College China Medical University China Department of Mechanical Engineering The Laboratory of Computational Sensing and Robotics Johns Hopkins University United States Center of Reproductive Medicine Department of Obstetrics and Gynecology Shengjing Hospital of China Medical University China Radiology Department The First Affiliated Hospital School of Medicine Zhejiang University China Department of Health Management The First Affiliated Hospital of Shandong First Medical University Shandong Provincial Qianfoshan Hospital China Shandong Engineering Research Center of Health Management China Shandong Institute of Health Management China

We introduce the largest abdominal CT dataset (termed AbdomenAtlas) of 20,460 three-dimensional CT volumes sourced from 112 hospitals across diverse populations, geographies, and facilities. AbdomenAtlas provides 673K high-quality masks of anatomical structures in the abdominal region annotated by a team of 10 radiologists with the help of AI algorithms. We start by having expert radiologists manually annotate 22 anatomical structures in 5,246 CT volumes. Following this, a semi-automatic annotation procedure is performed for the remaining CT volumes, where radiologists revise the annotations predicted by AI, and in turn, AI improves its predictions by learning from revised annotations. Such a large-scale, detailed-annotated, and multi-center dataset is needed for two reasons. Firstly, AbdomenAtlas provides important resources for AI development at scale, branded as large pre-trained models, which can alleviate the annotation workload of expert radiologists to transfer to broader clinical applications. Secondly, AbdomenAtlas establishes a large-scale benchmark for evaluating AI algorithms—the more data we use to test the algorithms, the better we can guarantee reliable performance in complex clinical scenarios. An ISBI & MICCAI challenge named BodyMaps: Towards 3D Atlas of Human Body was launched using a subset of our AbdomenAtlas, aiming to stimulate AI innovation and to benchmark segmentation accuracy, inference efficiency, and domain generalizability. We hope our AbdomenAtlas can set the stage for larger-scale clinical trials and offer exceptional opportunities to practitioners in the medical imaging community. Codes, models, and datasets are available at https://***/dataset. Copyright © 2024, The Authors. All rights reserved.

关键词： Benchmarking

DPA-2:a large atomic model as a multitask learner

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npj computational Materials 2024年第1期10卷 185-199页

作者： Duo Zhang Xinzijian Liu Xiangyu Zhang Chengqian Zhang Chun Cai Hangrui Bi Yiming Du Xuejian Qin Anyang Peng Jiameng Huang Bowen Li Yifan Shan Jinzhe Zeng Yuzhi Zhang Siyuan Liu Yifan Li Junhan Chang Xinyan Wang Shuo Zhou Jianchuan Liu Xiaoshan Luo Zhenyu Wang Wanrun Jiang Jing Wu Yudi Yang Jiyuan Yang Manyi Yang Fu-Qiang Gong Linshuang Zhang Mengchao Shi Fu-Zhi Dai Darrin M.York Shi Liu Tong Zhu Zhicheng Zhong Jian Lv Jun Cheng Weile Jia Mohan Chen Guolin Ke Weinan E Linfeng Zhang Han Wang AI for Science Institute BeijingP.R.China DP Technology BeijingP.R.China Academy for Advanced Interdisciplinary Studies Peking UniversityBeijingP.R.China State Key Lab of Processors Institute of Computing TechnologyChinese Academy of SciencesBeijingP.R.China University of Chinese Academy of Sciences BeijingP.R.China HEDPS CAPTCollege of EngineeringPeking UniversityBeijingP.R.China Ningbo Institute of Materials Technology and Engineering Chinese Academy of SciencesNingboP.R.China CAS Key Laboratory of Magnetic Materials and Devices and Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology Chinese Academy of SciencesNingboP.R.China School of Electronics Engineering and Computer Science Peking UniversityBeijingP.R.China Shanghai Engineering Research Center of Molecular Therapeutics&New Drug Development School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghaiP.R.China Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine and Department of Chemistry and Chemical BiologyRutgers UniversityPiscatawayNJUSA Department of Chemistry Princeton UniversityPrincetonNJUSA College of Chemistry and Molecular Engineering Peking UniversityBeijingP.R.China Yuanpei College Peking UniversityBeijingP.R.China School of Electrical Engineering and Electronic Information Xihua UniversityChengduP.R.China State Key Laboratory of Superhard Materials College of PhysicsJilin UniversityChangchunP.R.China Key Laboratory of Material Simulation Methods&Software of Ministry of Education College of PhysicsJilin UniversityChangchunP.R.China International Center of Future Science Jilin UniversityChangchunP.R.China Key Laboratory for Quantum Materialsof Zhejiang Province Department of PhysicsSchool of ScienceWestlake UniversityHangzhouP.R.China Atomistic Simulations Italian Institute of TechnologyGenovaItaly State Key Laboratory of Physical Chemistry of Solid Surface iChEMCollege of Chemistry and Chemical EngineeringXiame

The rapid advancements in artificial intelligence(AI)are catalyzing transformative changes in atomic modeling,simulation,and ***-driven potential energy models havedemonstrated the capability to conduct large-scale,long-duration simulations with the accuracy of ab initio electronic structure ***,the model generation process remains a bottleneck for large-scale *** propose a shift towards a model-centric ecosystem,wherein a large atomic model(LAM),pretrained across multiple disciplines,can be efficiently fine-tuned and distilled for various downstream tasks,thereby establishing a new framework for molecular *** this study,we introduce the DPA-2 architecture as a prototype for ***-trained on a diverse array of chemical and materials systemsusing a multi-task approach,DPA-2demonstrates superior generalization capabilities across multiple downstream tasks compared to the traditional single-task pre-training and fine-tuning *** approach sets the stage for the development and broad application of LAMs in molecular and materials simulation research.

关键词： DPA establishing thereby

Bridging explicit and implicit deep generative models via neural stein estimators 21

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Bridging explicit and implicit deep generative models via ne...

Proceedings of the 35th International Conference on Neural Information Processing Systems

作者： Qitian Wu Rui Gao Hongyuan Zha Department of Computer Science and Engineering MoE Key Lab of Artificial Intelligence AI Institute Shanghai Jiao Tong University University of Texas at Austin Department of Computer Science and Engineering MoE Key Lab of Artificial Intelligence AI Institute Shanghai Jiao Tong University and School of Data Science Shenzhen Institute of Artificial Intelligence and Robotics for Society The Chinese University of Hong Kong Shenzhen

ISBN: (纸本)9781713845393

There are two types of deep generative models: explicit and implicit. The former defines an explicit density form that allows likelihood inference; while the latter targets a flexible transformation from random noise to generated samples. While the two classes of generative models have shown great power in many applications, both of them, when used alone, suffer from respective limitations and drawbacks. To take full advantages of both models and enable mutual compensation, we propose a novel joint training framework that bridges an explicit (unnormalized) density estimator and an implicit sample generator via Stein discrepancy. We show that our method 1) induces novel mutual regularization via kernel Sobolev norm penalization and Moreau-Yosida regularization, and 2) stabilizes the training dynamics. Empirically, we demonstrate that proposed method can facilitate the density estimator to more accurately identify data modes and guide the generator to output higher-quality samples, comparing with training a single counterpart. The new approach also shows promising results when the training samples are contaminated or limited.

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The IDEAL framework for surgical robotics: development, comparative evaluation and long-term monitoring (vol 30, pg 61, 2024)

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NATURE MEDICINE 2024年第4期30卷 1213-1213页

作者： Marcus, Hani J. Ramirez, Pedro T. Khan, Danyal Z. Horsfall, Hugo Layard Hanrahan, John G. Williams, Simon C. Beard, David J. Bhat, Rani Catchpole, Ken Cook, Andrew Hutchison, Katrina Martin, Janet Melvin, Tom Stoyanov, Danail Rovers, Maroeska Raison, Nicholas Dasgupta, Prokar Noonan, David Stocken, Deborah Sturt, Georgia Vanhoestenberghe, Anne Vasey, Baptiste McCulloch, Peter Department of Neurosurgery National Hospital of Neurology and Neurosurgery London UK Wellcome/Engineering and Physical Sciences Research Council (EPSRC) Centre for Interventional and Surgical Sciences (WEISS) London UK Department of Obstetrics and Gynaecology Houston Methodist Hospital Neal Cancer Center Houston TX USA RCS Surgical Interventional Trials Unit (SITU) & Robotic and Digital Surgery Initiative (RADAR) Nuffield Dept Orthopaedics Rheumatology and Musculo-skeletal Sciences University of Oxford Oxford UK Department of Gynaecological Oncology Apollo Hospital Bengaluru India Department of Anaesthesia and Perioperative Medicine Medical University of South Carolina Charleston SC USA NIHR Coordinating Centre and Clinical Trials Unit University of Southampton Southampton UK Department of Philosophy Macquarie University Sydney Australia Department of Anesthesia & Perioperative Medicine University of Western Ontario Ontario Canada Department of Medical Gerontology School of Medicine Trinity College Dublin Dublin Republic of Ireland Department of Medical Imaging Radboudumc Nijmegen the Netherlands Department of Biomedical Engineering and Imaging Sciences King’s College London London UK King’s Health Partners Academic Surgery King’s College London London UK Moon Surgical Paris France RCSEng Surgical Trials Centre Leeds Institute of Clinical Trials Research University of Leeds Leeds UK Bowel Research UK London UK School of Biomedical Engineering & Imaging Sciences King’s College London London UK Department of Surgery Geneva University Hospital Geneva Switzerland Nuffield Department of Surgical Sciences University of Oxford John Radcliffe Hospital Oxford UK PRISMA Lab University of Naples Federico II Naples Italy Health Ethics and Policy Lab Department of Health Sciences and Technology Zürich Switzerland School of Computer Science University of Birmingham Birmingham UK Division of Cardiac Surgery Brigham and Women’s Hospital Harvard Medical Schoo

The next generation of surgical robotics is poised to disrupt healthcare systems worldwide, requiring new frameworks for evaluation. However, evaluation during a surgical robot’s development is challenging due to their complex evolving nature, potential for wider system disruption and integration with complementary technologies like artificial intelligence. Comparative clinical studies require attention to intervention context, learning curves and standardized outcomes. Long-term monitoring needs to transition toward collaborative, transparent and inclusive consortiums for real-world data collection. Here, the Idea, Development, Exploration, Assessment and Long-term monitoring (IDEAL) robotics Colloquium proposes recommendations for evaluation during development, comparative study and clinical monitoring of surgical robots—providing practical recommendations for developers, clinicians, patients and healthcare systems. Multiple perspectives are considered, including economics, surgical training, human factors, ethics, patient perspectives and sustainability. Further work is needed on standardized metrics, health economic assessment models and global applicability of recommendations.

关键词： Medical research Surgery

Neural Correlates of Perceiving Animacy in Robotic Objects

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Research Square

Research Square 2024年

作者： Yizhar, Or Maimon, Amber Tal, Zohar Wald, Iddo Yehoshua Erel, Hadas Friedman, Doron Zuckerman, Oren Amedi, Amir The Baruch Ivcher Institute for Brain Cognition and Technology Baruch Ivcher School of Psychology Reichman University Herzliya Israel Max Planck Institute for Human Development Research Group Adaptive Memory and Decision Making Germany Berlin Germany Computational Psychiatry and Neurotechnology Lab Department of Brain and Cognitive Sciences Ben Gurion University Be’er Sheva Israel Digital Media Lab Department of Mathematics and Computer Science University of Bremen Bremen Germany Proaction Laboratory Faculty of Psychology and Educational Sciences University of Coimbra Coimbra Portugal Media Innovation Lab Sammy Ofer School of Communications Reichman University Herzliya Israel Advanced Reality Lab Sammy Ofer School of Communications Reichman University Herzliya Israel

The prevalence of robots in modern society calls for gaining a fundamental understanding of the underlying principles of human-robot interaction. In particular, we need to understand how people perceive robots and how different physical and social characteristics affect this perception. Here, we examined the neural correlates of observing simple gestures performed by a non-humanoid social robot, focusing on the role of the Ventral Occipitotemporal (VOT) cortex in processing perceived animacy. Our results reveal that a broad bilateral cortical network is activated, comprising areas related to action observation, the social brain, and the visual cortex, including the VOT. We also found a correlation between the level of neural responses in the VOT, especially in the left hemisphere, and individual animacy ratings of the robotic object. This correlation provides a physical basis for such subjective ratings. These results suggest a complex representation of perceived animacy across the lateral-medial axis of the VOT, explained by spatial cortical location and the amplitude of neural responses. Furthermore, we discuss the implications of these findings for understanding how people perceive robots, their behaviors and intentions, which are crucial for developing social robots that can interact with humans more naturally. © 2024, CC BY.

关键词： Human robot interaction

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 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

A Communication-Efficient Decentralized Newton's Method with Provably Faster Convergence

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arXiv 2022年

作者： Liu, Huikang Zhang, Jiaojiao So, Anthony Man-Cho Ling, Qing The Research Institute for Interdisciplinary Sciences School of Information Management and Engineering Shanghai University of Finance and Economics China The Division of Decision and Control Systems School of Electrical Engineering and Computer Science Kth Royal Institute of Technology Sweden The Department of Systems Engineering and Engineering Management The Chinese University of Hong Kong Hong Kong The School of Computer Science and Engineering Guangdong Province Key Laboratory of Computational Science Sun Yat-Sen University China The Pazhou Lab China

In this paper, we consider a strongly convex finite-sum minimization problem over a decentralized network and propose a communication-efficient decentralized Newton's method for solving it. The main challenges in designing such an algorithm come from three aspects: (i) mismatch between local gradients/ Hessians and the global ones;(ii) cost of sharing second-order information;(iii) tradeoff among computation and communication. To handle these challenges, we first apply dynamic average consensus (DAC) so that each node is able to use a local gradient approximation and a local Hessian approximation to track the global gradient and Hessian, respectively. Second, since exchanging Hessian approximations is far from communication-efficient, we require the nodes to exchange the compressed ones instead and then apply an error compensation mechanism to correct for the compression noise. Third, we introduce multistep consensus for exchanging local variables and local gradient approximations to balance between computation and communication. With novel analysis, we establish the globally linear (resp., asymptotically super-linear) convergence rate of the proposed method when m is constant (resp., tends to infinity), where m ≥ 1 is the number of consensus inner steps. To the best of our knowledge, this is the first super-linear convergence result for a communication-efficient decentralized Newton's method. Moreover, the rate we establish is provably faster than those of first-order methods. Our numerical results on various applications corroborate the theoretical findings. Copyright © 2022, The Authors. All rights reserved.

关键词： Newton-Raphson method

DETCID: Detection of Elongated Touching Cells with Inhomogeneous Illumination using a Deep Adversarial Network

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arXiv 2020年

作者： Memariani, Ali Kakadiaris, Ioannis A. Computational Biomedicine Lab Department of Computer Science University of Houston HoustonTX United States

Clostridioides difficile infection (C. diff) is the most common cause of death due to secondary infection in hospital patients in the United States. Detection of C. diff cells in scanning electron microscopy (SEM) images is an important task to quantify the efficacy of the under-development treatments. However, detecting C. diff cells in SEM images is a challenging problem due to the presence of inhomogeneous illumination and occlusion. An Illumination normalization pre-processing step destroys the texture and adds noise to the image. Furthermore, cells are often clustered together resulting in touching cells and occlusion. In this paper, DETCID, a deep cell detection method using adversarial training, specifically robust to inhomogeneous illumination and occlusion, is proposed. An adversarial network is developed to provide region proposals and pass the proposals to a feature extraction network. Furthermore, a modified IoU metric is developed to allow the detection of touching cells in various orientations. The results indicate that DETCID outperforms the state-of-the-art in detection of touching cells in SEM images by at least 20 percent improvement of mean average precision. Copyright © 2020, The Authors. All rights reserved.

关键词： Cells