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International Symposium on Computational Intelligence and Informatics

作者： Saba Danaei Arsam Bostani Seyed Vahid Moravvej Fardin Mohammadi Roohallah Alizadehsani Afshin Shoeibi Hamid Alinejad-Rokny Saeid Nahavandi Adiban Institute of Higher Education Semnan Iran Department of mechanical engineering of biosystems Urmia university Department of exercise physiology & health science University of tehran Internship in UNSW BioMedical Machine Learning Lab Sydney NSW Australia Institute for Intelligent Systems Research and Innovation (IISRI) Deakin University Waurn Ponds Victoria Australia UNSW Data Science Hub The University of New South Wales (UNSW Sydney) Sydney New South Wales Australia BioMedical Machine Learning Lab The Graduate School of Biomedical Engineering UNSW Sydney Sydney NSW Australia

ISBN: (纸本)9798350398830

Myocarditis occurs when the heart muscle becomes inflamed and inflammation occurs when your body’s immune system responds to infections. It can be diagnosed using cardiac magnetic resonance image (MRI), a non-invasive imaging technique with the possibility of operator bias. This paper proposes a hybrid method of deep reinforcement learning-based algorithms and meta-heuristics algorithms. A mutual learning-based artificial bee colony (ML-ABC) is employed for initial weight, which adjusts the candidate food source generated with the higher fitness between two individuals determined by a mutual learning factor. Moreover, a sequential decision-making process investigates the imbalanced classification issue, in which a convolutional neural network (CNN) is used as the foundation for policy architecture. At first, initial weights are produced using the ML-ABC algorithm. After that, the agent receives a sample at each phase and classifies it, obtaining environmental rewards. The minority class receives more rewards than the majority class. Eventually, the agent discovers an ideal strategy with the aid of a specific reward function and a beneficial learning environment. We evaluate our proposed approach on the Z-Alizadeh Sani myocarditis dataset based on standard criteria and demonstrate that the proposed method gives superior myocarditis diagnosis performance.

关键词： Mechatronics Computational modeling Metaheuristics Reinforcement learning Myocardium Markov processes Classification algorithms

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Preemptively Pruning Clever-Hans Strategies in Deep Neural Networks

arXiv

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arXiv 2023年

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

Robustness has become an important consideration in deep learning. With the help of explainable AI, mismatches between an explained model's decision strategy and the user's domain knowledge (e.g. Clever Hans effects) have been identified as a starting point for improving faulty models. However, it is less clear what to do when the user and the explanation agree. In this paper, we demonstrate that acceptance of explanations by the user is not a guarantee for a machine learning model to be robust against Clever Hans effects, which may remain undetected. Such hidden flaws of the model can nevertheless be mitigated, and we demonstrate this by contributing a new method, Explanation-Guided Exposure Minimization (EGEM), that preemptively prunes variations in the ML model that have not been the subject of positive explanation feedback. Experiments demonstrate that our approach leads to models that strongly reduce their reliance on hidden Clever Hans strategies, and consequently achieve higher accuracy on new data. Copyright © 2023, The Authors. All rights reserved.

关键词： Deep neural networks

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XAI for Transformers: Better Explanations through Conservative Propagation

arXiv

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arXiv 2022年

作者： Ali, Ameen Ali Schnake, Thomas Eberle, Oliver Montavon, Grégoire Müller, Klaus-Robert Wolf, Lior The School of Computer Science Tel-Aviv University Israel Machine Learning Group Technische Universität Berlin Berlin Germany BIFOLD Berlin Institute for the Foundations of Learning and Data Berlin Germany Department of Artificial Intelligence Korea University Seoul Korea Republic of Max Planck Institute for Informatics Saarbrücken Germany

Transformers have become an important workhorse of machine learning, with numerous applications. This necessitates the development of reliable methods for increasing their transparency. Multiple interpretability methods, often based on gradient information, have been proposed. We show that the gradient in a Transformer reflects the function only locally, and thus fails to reliably identify the contribution of input features to the prediction. We identify Attention Heads and LayerNorm as the main reasons for such unreliable explanations and propose a more stable way for propagation through these layers. Our proposal, which can be seen as a proper extension of the well-established LRP method to Transformers, is shown both theoretically and empirically to overcome the deficiency of a simple gradient-based approach, and achieves state-of-the-art explanation performance on a broad range of Transformer models and datasets. Copyright © 2022, The Authors. All rights reserved.

关键词： machine learning

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Affective Computing Has Changed: The Foundation Model Disruption

arXiv

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arXiv 2024年

作者： Schuller, Björn Mallol-Ragolta, Adria Almansa, Alejandro Peña Tsangko, Iosif Amin, Mostafa M. Semertzidou, Anastasia Christ, Lukas Amiriparian, Shahin MRI Technical University of Munich Germany MDSI - Munich Data Science Institute Germany MCML - Munich Center for Machine Learning Germany GLAM - Group on Language Audio & Music Imperial College London United Kingdom EIHW - Embedded Intelligence for Health Care & Wellbeing University of Augsburg Germany School of Engineering Universidad Autonoma de Madrid Spain AI R&D Team SyncPilot GmbH Germany

The dawn of Foundation Models has on the one hand revolutionised a wide range of research problems, and, on the other hand, democratised the access and use of AI-based tools by the general public. We even observe an incursion of these models into disciplines related to human psychology, such as the Affective Computing domain, suggesting their affective, emerging capabilities. In this work, we aim to raise awareness of the power of Foundation Models in the field of Affective Computing by synthetically generating and analysing multimodal affective data, focusing on vision, linguistics, and speech (acoustics). We also discuss some fundamental problems, such as ethical issues and regulatory aspects, related to the use of Foundation Models in this research area. © 2024, CC BY-NC-SA.

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Kernel based quantum machine learning at record rate: Many-body distribution functionals as compact representations

arXiv

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arXiv 2023年

作者： Khan, Danish Heinen, Stefan von Lilienfeld, O. Anatole Department of Chemistry University of Toronto St. George Campus TorontoON Canada 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

The feature vector mapping used to represent chemical systems is a key factor governing the superior data-efficiency of kernel based quantum machine learning (QML) models applicable throughout chemical compound space. Unfortunately, the most accurate representations require a high dimensional feature mapping, thereby imposing a considerable computational burden on model training and use. We introduce compact yet accurate, linear scaling QML representations based on atomic Gaussian many-body distribution functionals (MBDF), and their derivatives. Weighted density functions (DF) of MBDF values are used as global representations which are constant in size, i.e. invariant with respect to the number of atoms. We report predictive performance and training data efficiency that is competitive with state of the art for two diverse datasets of organic molecules, QM9 and QMugs. Generalization capability has been investigated for atomization energies, HOMO-LUMO eigenvalues and gap, internal energies at 0 K, zero point vibrational energies, dipole moment norm, static isotropic polarizability, and heat capacity as encoded in QM9. MBDF based QM9 performance lowers the optimal Pareto front spanned between sampling and training cost to compute node minutes, effectively sampling chemical compound space with chemical accuracy at a sampling rate of ∼ 48 molecules per core second. © 2023, CC0.

关键词： machine learning

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Personalised Speech-Based PTSD Prediction Using Weighted-Instance learning

Personalised Speech-Based PTSD Prediction Using Weighted-Ins...

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Annual International Conference of the IEEE Engineering in Medicine and Biology Society (EMBC)

作者： Alexander Kathan Shahin Amiriparian Andreas Triantafyllopoulos Alexander Gebhard Sabrina Milkus Jonas Hohmann Pauline Muderlak Jürgen Schottdorf Richard Musil Björn W. Schuller EIHW – Chair of Embedded Intelligence for Healthcare and Wellbeing University of Augsburg Germany CHI – Chair of Health Informatics MRI Technical Univsersity of Munich Germany MCML – Munich Center for Machine Learning Germany Department of Psychiatry and Psychotherapy University Hospital LMU Munich Germany Zentrumspraxis Friedberg Germany GLAM – Group on Language Audio & Music Imperial College London UK MDSI – Munich Data Science Institute Germany

ISBN: (数字)9798350371499

ISBN: (纸本)9798350371505

Post-traumatic stress disorder (PTSD) is a prevalent disorder that can develop in people who have experienced very stressful, shocking, or distressing events. It has great influence on peoples’ daily life and can affect their mental, physical, or social wellbeing, which is why a timely and professional treatment is required. In this paper, we propose a personalised speech-based PTSD prediction approach using a newly collected dataset which consists of 15 participants, including speech recordings from people with PTSD and healthy controls. In addition, the dataset includes data before and after a clinical intervention so that the prediction can be analysed at different points in time. In our experiments, we demonstrate the superiority of the personalised approach, achieving a best area under the ROC curve (AUC) of 82 % and a best relative improvement of 7 % points compared to the non-personalised model.

关键词： Biological system modeling Human factors Recording Engineering in medicine and biology

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learning Trivializing Gradient Flows for Lattice Gauge Theories

arXiv

引用

arXiv 2022年

作者： Bacchio, Simone Kessel, Pan Schaefer, Stefan Vaitl, Lorenz Computation-based Science and Technology Research Center The Cyprus Institute Nicosia Cyprus Machine Learning Group Technische Universität Berlin Berlin Germany BIFOLD—Berlin Institute for the Foundations of Learning and Data Berlin Germany John Von Neumann-Institut für Computing NIC Deutsches Elektronen-Synchrotron DESY Germany

We propose a unifying approach that starts from the perturbative construction of trivializing maps by Lüscher and then improves on it by learning. The resulting continuous normalizing flow model can be implemented using common tools of lattice field theory and requires several orders of magnitude fewer parameters than any existing machine learning approach. Specifically, our model can achieve competitive performance with as few as 14 parameters while existing deep-learning models have around 1 million parameters for SU(3) Yang–Mills theory on a 162 lattice. This has obvious consequences for training speed and interpretability. It also provides a plausible path for scaling machine-learning approaches toward realistic theories. © 2022, CC BY.

关键词： Deep learning

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T-Cell Receptor Optimization with Reinforcement learning and Mutation Polices for Precision Immunotherapy 27th

T-Cell Receptor Optimization with Reinforcement Learning an...

引用

27th International Conference on Research in Computational Molecular Biology, RECOMB 2023

作者： Chen, Ziqi Min, Martin Renqiang Guo, Hongyu Cheng, Chao Clancy, Trevor Ning, Xia Computer Science and Engineering The Ohio State University ColumbusOH43210 United States Machine Learning Department NEC Labs PrincetonNJ08540 United States Digital Technologies Research Centre National Research Council Canada Ontario Canada Department of Medicine Baylor College of Medicine HoustonTX77030 United States NEC Oncolmmunity AS Oslo Cancer Cluster Innovation Park Ullernchausséen 64 Oslo0379 Norway Biomedical Informatics The Ohio State University ColumbusOH43210 United States Translational Data Analytics Institute The Ohio State University ColumbusOH43210 United States

ISBN: (纸本)9783031291180

T cells monitor the health status of cells by identifying foreign peptides displayed on their surface. T-cell receptors (TCRs), which are protein complexes found on the surface of T cells, are able to bind to these peptides. This process is known as TCR recognition and constitutes a key step for immune response. Optimizing TCR sequences for TCR recognition represents a fundamental step towards the development of personalized treatments to trigger immune responses killing cancerous or virus-infected cells. In this paper, we formulated the search for these optimized TCRs as a reinforcement learning (Formula Presented) problem, and presented a framework (Formula Presented) with a mutation policy using proximal policy optimization. (Formula Presented) mutates TCRs into effective ones that can recognize given peptides. (Formula Presented) leverages a reward function that combines the likelihoods of mutated sequences being valid TCRs measured by a new scoring function based on deep autoencoders, with the probabilities of mutated sequences recognizing peptides from a peptide-TCR interaction predictor. We compared (Formula Presented) with multiple baseline methods and demonstrated that (Formula Presented) significantly outperforms all the baseline methods to generate positive binding and valid TCRs. These results demonstrate the potential of(Formula Presented) for both precision immunotherapy and peptide-recognizing TCR motif discovery. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.

关键词： Reinforcement learning

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Adaptive hybrid density functionals

arXiv

引用

arXiv 2024年

作者： Khan, Danish Price, Alastair James Arthur Ach, Maximilian L. von Lilienfeld, O. Anatole Trottier, Olivier Chemical Physics Theory Group Department of Chemistry University of Toronto St. George Campus TorontoON Canada Vector Institute for Artificial Intelligence TorontoON Canada Acceleration Consortium University of Toronto TorontoON Canada Department of Physics University of Toronto St. George Campus TorontoON Canada Department of Physics Ludwig-Maximilians-Universität Munich Germany Department of Materials Science and Engineering University of Toronto St. George Campus TorontoON Canada Machine Learning Group Technische Universität Berlin Berlin10587 Germany Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany

Exact exchange and correlation contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging the exact exchange admixture and the amount of correlation over configurational and compositional degrees of freedom, hybrid density functional approximations (DFAs) have been widely successful, yet have fallen short to reach explicitly correlated high level quantum chemistry accuracy in general. Using quantum machine learning, we have adaptified hybrid DFAs by generating optimal admixture ratios of exact exchange or of correlation "on the fly", specifically for any chemical compound. Adaptive exchange in the PBE0 hybrid DFA yields atomization energies sufficiently accurate to effectively cure the infamous spin gap problem in DFT, and also improves electron densities, and HOMO-LUMO gaps in organic molecules. Using adaptive PBE0, we revised the entire QM9 data set presenting more accurate quantum properties that include, on average, stronger covalent binding, larger band-gaps, more localized electron densities, and slightly larger dipole-moments. Adaptive PBE correlation (in conjunction with 100% HF exchange) also affords much improved atomization energies, and even enables covalent bond dissociation. © 2024, CC BY.

关键词： Carrier concentration

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Heat flux for semilocal machine-learning potentials

引用

Physical Review B 2023年第10期108卷 L100302-L100302页

作者： Marcel F. Langer Florian Knoop Christian Carbogno Matthias Scheffler Matthias Rupp Machine Learning Group Technische Universität Berlin 10587 Berlin Germany Berlin Institute for the Foundations of Learning and Data 10623 Berlin Germany The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS Adlershof of the Humboldt Universität zu Berlin 14195 Berlin Germany Theoretical Physics Division Department of Physics Chemistry and Biology (IFM) Linköping University 581 83 Linköping Sweden Department of Computer and Information Science University of Konstanz 78464 Konstanz Germany Materials Research and Technology Department Luxembourg Institute of Science and Technology Belvaux Luxembourg

The Green-Kubo (GK) method is a rigorous framework for heat transport simulations in materials. However, it requires an accurate description of the potential-energy surface and carefully converged statistics. machine-learning potentials can achieve the accuracy of first-principles simulations while allowing to reach well beyond their simulation time and length scales at a fraction of the cost. In this Letter, we explain how to apply the GK approach to the recent class of message-passing machine-learning potentials, which iteratively consider semilocal interactions beyond the initial interaction cutoff. We derive an adapted heat flux formulation that can be implemented using automatic differentiation without compromising computational efficiency. The approach is demonstrated and validated by calculating the thermal conductivity of zirconium dioxide across temperatures.

关键词： Lattice thermal conductivity machine learning Molecular dynamics Neural network simulations

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