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Adaptive atomic basis sets

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arXiv 2024年

作者： Khan, Danish Ach, Maximillian L. von Lilienfeld, O. Anatole Chemical Physics Theory Group Department of Chemistry University of Toronto St. George Campus TorontoON Canada Vector Institute for Artificial Intelligence TorontoONM5S 1M1 Canada Department of Physics University of Toronto St. George Campus TorontoON Canada Munich Germany Acceleration Consortium University of Toronto TorontoON Canada Department of Materials Science and Engineering University of Toronto St. George Campus TorontoON Canada Machine Learning Group Technische Universität Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany

Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical environment of each atom, prior to the start of self consistent field (SCF) calculations. In particular, as a proof of principle and because of their historic popularity, we have studied the Gaussian type orbitals from the Pople basis set, i.e. the STO-3G, 3-21G, 6-31G and 6-31G*. We adapt the basis by scaling the variance of the radial Gaussian functions leading to contraction or expansion of the atomic orbitals. A data set of optimal scaling factors for C, H, O, N and F were obtained by variational minimization of the Hartree-Fock (HF) energy of the smallest 2500 organic molecules from the QM9 database. Kernel ridge regression based machine learning (ML) prediction errors of the change in scaling decay rapidly with training set size, typically reaching less than 1% for training set size 2000. Overall, we find systematically lower variance, and consequently the larger training efficiencies, when going from hydrogen to carbon to nitrogen to oxygen. Using the scaled basis functions obtained from the ML model, we conducted HF calculations for the subsequent 30’000 molecules in QM9. In comparison to the corresponding default Pople basis set results we observed improved energetics in up to 99% of all cases. With respect to the larger basis set 6-311G(2df,2pd), atomization energy errors are lowered on average by ∼31, 107, 11, and 11 kcal/mol for STO-3G, 3-21G, 6-31G and 6-31G*, respectively — with negligible computational overhead. We illustrate the high transferability of adaptive basis sets for larger out-of-domain molecules relevant to addiction, diabetes, pain, aging. Generally, deviation from cc-pvQZ based HF results for counter-poise corrected atomization energies, HOMO-LUMO gaps, and dipole moments also decreases — in line with the variational principle. © 2024, CC BY.

关键词： Quantum theory

A Review on the Developments in the Field of AI-Based Gait Analysis

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A Review on the Developments in the Field of AI-Based Gait A...

Artificial Intelligence in Education and Industry 4.0 (IDICAIEI), DMIHER International Conference on

作者： Vidhi Wankhede Prateek Verma Shailesh Gahane Department of Artificial Intelligence and Data Science Faculty of Engineering and Technology Datta Meghe Institute of Higher Education and Research (DU) Wardha Maharashtra India Department of Artificial Intelligence and Machine Learning Faculty of Engineering and Technology Datta Meghe Institute of Higher Education and Research (DU) Wardha Maharashtra India Faculty of Sciences and Technology Datta Meghe Institute of Higher Education and Research Wardha Maharashtra India

ISBN: (数字)9798331528713

ISBN: (纸本)9798331528720

The examination of human gait is essential for comprehending motor function, the evolution of diseases, and the effectiveness of rehabilitation in different clinical and research environments. Artificial Intelligence (AI) advancements have recently improved gait analysis methodologies, resulting in increased accuracy, efficiency, and therapeutic effectiveness. This review article compiles the existing literature on AI-based gait analysis. The review emphasizes the role of AI in gait analysis, namely via the use of vision-based approaches, wearable sensor technologies, markerless motion capture systems, and inertial sensor-based methodologies. AI has shown potential in identifying musculoskeletal problems including osteopenia and sarcopenia, forecasting the start of Parkinson's disease, assessing the effects of post-stroke rehabilitation, and diagnosing neurological conditions. In addition, the integration of AI with new technologies such as augmented reality (AR), smart sensors, and wearable devices presents intriguing opportunities to improve gait rehabilitation, enable individualized therapies, and facilitate remote patient monitoring. Although there have been significant breakthroughs, there are still obstacles in creating AI models that can be easily understood for clinical decision-making, establishing standardized procedures for collecting data, and verifying AI algorithms across various populations. This study underlines the transformational potential of AI-based gait analysis in customized healthcare, rehabilitation techniques, and clinical results. In order to fully harness the potential of AI in enhancing human health and well-being, it is imperative to do more research and foster multidisciplinary cooperation.

关键词： Patient monitoring Musculoskeletal system Reviews Parkinson's disease Medical treatment Motion capture Artificial intelligence Wearable devices Gait recognition Wearable sensors

Abnormal Load Patterns Detection in Smart Grids Using Temporal Convolutional Neural Network Based Gated Recurrent Units Networks with Multi-Head Temporal Attention

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Abnormal Load Patterns Detection in Smart Grids Using Tempor...

Mobile Networks and Wireless Communications (ICMNWC), IEEE International Conference on

作者： Zayd Balassem Ramya Srikanteswara Esakki Madura E Madugula Anjaneyulu M Devi Department of Computers Techniques Engineering College of Technical Engineering The Islamic University Najaf Iraq Department of Computer Science and Engineering Nitte Meenakshi Institute of Technology Bengaluru India Department of Artificial Intelligence and Data Science Bannari Amman Institute of Technology Department of Artificial Intelligence and Machine Learning Gokaraju Rangaraju Institute of Engineering and Technology Hyderabad India Department of Electrical and Electronics Engineering New Prince Shri Bhavani College of Engineering and Technology Chennai India

ISBN: (数字)9798331528348

ISBN: (纸本)9798331528355

In recent era, the advancement in smart grid technologies and the integration of renewable energy sources have modernized the power distribution landscape. The efficiency and stability of overall system is ensured by the controlling of power converters. In existing, Support Vector machine (SVM) is utilized but it assumes the normal data follows Gaussian distribution which is not be the same for smart grid data. In this research, Temporal Convolutional Neural Network based Gated Recurrent Units Networks with Multi-Head Temporal Attention (TCN-GRU-MTA) is proposed. Initially, the input signals are considered from Smart Grid Stability (SGS) dataset. Then, the signals are further preprocessed with autoencoders to reduce noise and to improve quality of signals. The Siamese Neural Networks (SNN) feature extractor efficiently learns relevant features from smart grid data which are indicative of abnormal behavior. After that, the SNN is introduced for extracting features from preprocessed data. Next, the proposed TCN-GRU-MTA is utilized to detect the abnormal load patterns in smart grid networks. From the results, the proposed_established better results including accuracy (99.10%), precision (89.98%), recall (99.05%) and F1-score (95.20%) when compared to existing Quadratic SVM.

关键词： Support vector machines Accuracy Neural networks Noise Power system stability Logic gates Feature extraction Smart grids data mining Convolutional neural networks

Nonlinear Regression with Residuals: Causal Estimation with Time-varying Treatments and Covariates

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arXiv 2022年

作者： Bates, Stephen Kennedy, Edward Tibshirani, Robert Ventura, Valérie Wasserman, Larry Departments of EECS and Statistics University of California Berkeley United States Department of Statistics & Data Science Carnegie Mellon University United States Departments of Biomedical Data Science and Statistics Stanford University United States Department of Statistics Data Science and Neuroscience Institute Carnegie Mellon University United States Departments of Statistics & Data Science and of Machine Learning Carnegie Mellon University United States

Standard regression adjustment gives inconsistent estimates of causal effects when there are time-varying treatment effects and time-varying covariates. Loosely speaking, the issue is that some covariates are post-treatment variables because they may be affected by prior treatment status, and regressing out post-treatment variables causes bias. More precisely, the bias is due to certain non-confounding latent variables that create colliders in the causal graph. These latent variables, which we call phantoms, do not harm the identifiability of the causal effect, but they render naive regression estimates inconsistent. Motivated by this, we ask: how can we modify regression methods so that they hold up even in the presence of phantoms? We develop an estimator for this setting based on regression modeling (linear, log-linear, probit and Cox regression), proving that it is consistent for a reasonable causal estimand. In particular, the estimator is a regression model fit with a simple adjustment for collinearity, making it easy to understand and implement with standard regression software. The proposed estimators are instances of the parametric g-formula, extending the regression-with-residuals approach to several canonical nonlinear models. © 2022, CC BY.

关键词： Phantoms

A Review of machine learning Algorithms for Detection of Breast Cancer

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A Review of Machine Learning Algorithms for Detection of Bre...

Ubiquitous Computing and Intelligent Information Systems (ICUIS), International Conference on

作者： Abhay Tale Aditya Barhate Prateek Verma Palash Gourshettiwar Department of Artificial Intelligence and Data Science Faculty of Engineering and Technology Datta Meghe Institute of Higher Education and Research (DU) Wardha Maharashtra India Department of Artificial Intelligence and Machine Learning Faculty of Engineering and Technology Datta Meghe Institute of Higher Education and Research (DU) Wardha Maharashtra India Department of Computer Science and Medical Engineering Faculty of Engineering and Technology Datta Meghe Institute of Higher Education and Research (DU) Wardha Maharashtra India

ISBN: (数字)9798331529635

ISBN: (纸本)9798331529642

Breast cancer is still a global health concern, chiefly affecting women, as it is one of the major causes of cancer mortality. For the therapy to be effective, early diagnosis of cancer is critical to raising the survival level and increasing the effectiveness of the procedure. The advancement in the applied technique of machine learning (ML) has brought further opportunities for early and effective diagnosis of breast cancer. This review paper provides insights into how different ML algorithms including the Support Vector machine (SVM), Convolutional Neural Network (CNN), Random Forests, and many more have contributed to the detection of breast cancer. These algorithms have proved effective in providing solutions to various medical data and imaging including early diagnosis and treatment. The paper also looks at the use of ML with precision medicine to show that these technologies will help minimize false diagnoses and offer better treatment options. This review consolidates recent works and advancements to emphasize the prospect of ML in breast cancer management and calls for more studies to enhance its implementation in practice

关键词： Support vector machines machine learning algorithms Sensitivity Reviews Precision medicine Ubiquitous computing Breast cancer Vectors Convolutional neural networks Random forests

MambaLRP: Explaining Selective State Space Sequence Models

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arXiv 2024年

作者： Jafari, Farnoush Rezaei Montavon, Grégoire Müller, Klaus-Robert Eberle, Oliver Machine Learning Group Technische Universität Berlin Berlin10587 Germany BIFOLD Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany Department of Mathematics and Computer Science Freie Universität Berlin Arnimallee 14 Berlin14195 Germany Department of Artificial Intelligence Korea University Seoul136-713 Korea Republic of Max Planck Institute for Informatics Stuhlsatzenhausweg 4 Saarbrücken66123 Germany Google DeepMind Berlin Germany

Recent sequence modeling approaches using selective state space sequence models, referred to as Mamba models, have seen a surge of interest. These models allow efficient processing of long sequences in linear time and are rapidly being adopted in a wide range of applications such as language modeling, demonstrating promising performance. To foster their reliable use in real-world scenarios, it is crucial to augment their transparency. Our work bridges this critical gap by bringing explainability, particularly Layer-wise Relevance Propagation (LRP), to the Mamba architecture. Guided by the axiom of relevance conservation, we identify specific components in the Mamba architecture, which cause unfaithful explanations. To remedy this issue, we propose MambaLRP, a novel algorithm within the LRP framework, which ensures a more stable and reliable relevance propagation through these components. Our proposed method is theoretically sound and excels in achieving state-of-the-art explanation performance across a diverse range of models and datasets. Moreover, MambaLRP facilitates a deeper inspection of Mamba architectures, uncovering various biases and evaluating their significance. It also enables the analysis of previous speculations regarding the long-range capabilities of Mamba models. Copyright © 2024, The Authors. All rights reserved.

关键词： Modeling languages

Parameter estimation for cellular automata

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arXiv 2023年

作者： Kazarnikov, Alexey Ray, Nadja Haario, Heikki Lappalainen, Joona Rupp, Andreas Heidelberg University Mathematikon Im Neuenheimer Feld 205 Heidelberg69120 Germany Mathematical Institute for Machine Learning and Data Science Catholic University of Eichstätt-Ingolstadt Hohe-Schul-Str. 5 Ingolstadt85049 Germany School of Engineering Science Lappeenranta–Lahti University of Technology P.O. Box 20 Lappeenranta53851 Finland Department of Mathematics Faculty of Mathematics and Computer Science Saarland University SaarbrückenDE-66123 Germany

Self-organizing complex systems can be modeled using cellular automaton models. However, the parametrization of these models is crucial and significantly determines the resulting structural pattern. In this research, we introduce and successfully apply a sound statistical method to estimate these parameters. The decisive difference to earlier applications of such approaches is that, in our case, both the CA rules and the resulting patterns are discrete. The method is based on constructing Gaussian likelihoods using characteristics of the structures, such as the mean particle size. We show that our approach is robust for the method parameters, domain size of patterns, or CA iterations. Copyright © 2023, The Authors. All rights reserved.

关键词： Statistical methods

Advances in Glaucoma Detection Through machine learning Technology

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Advances in Glaucoma Detection Through Machine Learning Tech...

Artificial Intelligence for Innovations in Healthcare Industries (ICAIIHI), International Conference on

作者： Rushikesh Burle Sanskruti Gaurkhede Leelkanth Dewangan Artificial Intelligence and Machine Learning Faculty of Engineering and Technology Datta Meghe Institute of Higher Education and Research Wardha Mahartashtra India Computer science And Design Faculty of Engineering and Technology Datta Meghe Institute of Higher Education and Research Wardha Mahartashtra India Artificial Intelligence and Data science Faculty of Engineering and Technology Datta Meghe Institute of Higher Education and Research Wardha Maharashtra India

In the event that glaucoma is not treated promptly, blindness may become permanent. It ranks second among the factors that might lead to blindness in the eyes. One example of a recent imaging technology that looks within the eye is the fundus camera. Glaucoma is diagnosed using a variety of techniques, such as the retinal nerve fibre layer analyzer, The Topcon image net technique and optical coherence tomography. Despite its expensive cost and the dearth of available research in this field, the optic cup to disc ratio is used to diagnose glaucoma. The degree of glaucomatous damage is mostly determined by the appearance of the optic cup. The beaker slowly gets better and inhabits most of the judgement as the glaucoma becomes worse. If glaucoma is not pickled trendy a timely manner, blindness may become irreversible. It is the second most common cause of ocular blindness. A contemporary imaging tool called the fundus camera is utilised to view within the eye. Among the methods used to diagnose glaucoma include the retinal nerve fibre layer analyzer, optical coherence tomography, and the Topcon image net approach. Despite its high cost and paucity of research, glaucoma is diagnosed using the optic cup to discus relation. The degree of glaucomatous damage is mostly determined by the appearance of the optic cup. The cup expands as glaucoma progresses until it finally occupies the majority of the eye.

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Empowering Precision Medicine: AI-Driven Schizophrenia Diagnosis via EEG Signals: A Comprehensive Review from 2002-2023

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arXiv 2023年

作者： Jafari, Mahboobeh Sadeghi, Delaram Shoeibi, Afshin Alinejad-Rokny, Hamid Beheshti, Amin García, David López Chen, Zhaolin Acharya, U. Rajendra Gorriz, Juan M. Internship in BioMedical Machine Learning Lab The Graduate School of Biomedical Engineering UNSW Sydney SydneyNSW2052 Australia Data Science and Computational Intelligence Institute University of Granada Spain BioMedical Machine Learning Lab The Graduate School of Biomedical Engineering UNSW Sydney SydneyNSW2052 Australia UNSW Data Science Hub The University of New South Wales SydneyNSW2052 Australia Health Data Analytics Program Centre for Applied Artificial Intelligence Macquarie University Sydney2109 Australia Data Science Lab School of Computing Macquarie University SydneyNSW2109 Australia Monash University Melbourne Australia School of Mathematics Physics and Computing University of Southern Queensland Springfield Australia Department of Psychiatry University of Cambridge United Kingdom

Schizophrenia (SZ) is a prevalent mental disorder characterized by cognitive, emotional, and behavioral changes. Symptoms of SZ include hallucinations, illusions, delusions, lack of motivation, and difficulties in concentration. While the exact causes of SZ remain unproven, factors such as brain injuries, stress, and psychotropic drugs have been implicated in its development. SZ can be classified into different types, including paranoid, disorganized, catatonic, undifferentiated, and residual. Diagnosing SZ involves employing various tools, including clinical interviews, physical examinations, psychological evaluations, the Diagnostic and Statistical Manual of Mental Disorders (DSM), and neuroimaging techniques. Electroencephalography (EEG) recording is a significant functional neuroimaging modality that provides valuable insights into brain function during SZ. However, EEG signal analysis poses challenges for neurologists and scientists due to the presence of artifacts, long-term recordings, and the utilization of multiple channels. To address these challenges, researchers have introduced artificial intelligence (AI) techniques, encompassing conventional machine learning (ML) and deep learning (DL) methods, to aid in SZ diagnosis. This study reviews papers focused on SZ diagnosis utilizing EEG signals and AI methods. The introduction section provides a comprehensive explanation of SZ diagnosis methods and intervention techniques. Subsequently, review papers in this field are discussed, followed by an introduction to the AI methods employed for SZ diagnosis and a summary of relevant papers presented in tabular form. Additionally, this study reports on the most significant challenges encountered in SZ diagnosis, as identified through a review of papers in this field. Future directions to overcome these challenges are also addressed. The discussion section examines the specific details of each paper, culminating in the presentation of conclusions and findings. © 2023,

关键词： Electroencephalography