Machine learning is failing us

Machine learning is failing usIsaac Tamblyn a, ba University of Ottawa, Laurier Avenue East, 75, Ottawa, Canadab Vector Institute for Artificial IntelligenceMaterials for Sustainable Development Conference (MATSUS)Proceedings of MATSUS Spring 2024 Conference (MATSUS24)#AI - Automation and Nanomaterials (machine learning, artificial intelligence, robotics, accelerated discovery)Barcelona, Spain, 2024 March 4th - 8thOrganizers: Ivan Infante and Oleksandr VoznyyInvited Speaker, Isaac Tamblyn, presentation 180DOI: https://doi.org/10.29363/nanoge.matsus.2024.180Publication date: 18th December 2023Supervised machine learning (ML) has proven to be an incredibly powerful enabling technology for electronic structure calculations. We now routinely see highly accurate predictions at a fraction of the computational cost of traditional methods. Machine learning has enabled electronic structure simulation at length-scales which previously seemed out-of-reach. The number of papers which use machine learning is increasing exponentially, with no signs of slowing down. Unfortunately, these advantages have come at a high price - ML models such as deep neural networks provide no intuitive explaination about how they arrived at a particular prediction. They also offer limited generalization capabilities: each problem is treated as a new one. Unlike simple models that appear in textbooks (and inform our intuition), machine learning models are often treated as black boxes by practitioners. Even popular explainability tools fall short - they highlight correlations rather than causation. I will discuss some of the failures and limitations of machine learning and provide examples which attempt to provide generalized insight and intutition. © FUNDACIO DE LA COMUNITAT VALENCIANA SCITOnanoGe is a prestigious brand of successful science conferences that are developed along the year in different areas of the world since 2009. Our worldwide conferences cover cutting-edge materials topics like perovskite solar cells, photovoltaics, optoelectronics, solar fuel conversion, surface science, catalysis and two-dimensional materials, among many others.nanoGe Fall MeetingnanoGe Fall Meeting (NFM) is a multiple symposia conference celebrated yearly and focused on a broad set of topics of advanced materials preparation, their fundamental properties, and their applications, in fields such as renewable energy, photovoltaics, lighting, semiconductor quantum dots, 2-D materials synthesis, charge carriers dynamics, microscopy and spectroscopy semiconductors fundamentals, etc.nanoGe Spring MeetingThis conference is a unique series of symposia focused on advanced materials preparation and fundamental properties and their applications, in fields such as renewable energy (photovoltaics, batteries), lighting, semiconductor quantum dots, 2-D materials synthesis and semiconductors fundamentals, bioimaging, etc.International Conference on Hybrid and Organic PhotovoltaicsInternational Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and OptoelectronicsThe main topics of the Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP) are discussed every year in Asia-Pacific for gathering the recent advances in the fields of material preparation, modeling and fabrication of perovskite and hybrid and organic materials. Photovoltaic devices are analyzed from fundamental physics and materials properties to a broad set of applications. The conference also covers the developments of perovskite optoelectronics, including light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.International Conference on Perovskite Thin Film Photovoltaics Perovskite Photonics and OptoelectronicsThe International Conference on Perovskite Thin Film Photovoltaics Perovskite Photonics and Optoelectronics (NIPHO) is the best place to hear the latest developments in perovskite solar cells as well as on recent advances in the fields of perovskite light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.

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