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The availability of big data in materials science offers new routes for analyzing materials properties and functions and achieving scientific understanding. Finding structure in these data that is not directly visible by standard tools and…

Traditional materials discovery approaches - relying primarily on laborious experiments - have controlled the pace of technology. Instead, computational approaches offer an accelerated path: high-throughput exploration and characterization…

Materials Science · Physics 2018-11-23 Corey Oses

Accurate hardware performance models are critical to efficient code generation. They can be used by compilers to make heuristic decisions, by superoptimizers as a minimization objective, or by autotuners to find an optimal configuration for…

In this work we present a system identification procedure based on Convolutional Neural Networks (CNN) for human posture control models. A usual approach to the study of human posture control consists in the identification of parameters for…

Robotics · Computer Science 2020-06-09 Vittorio Lippi , Thomas Mergner , Christoph Maurer

Avoiding over-pressurization in subsurface reservoirs is critical for applications like CO2 sequestration and wastewater injection. Managing the pressures by controlling injection/extraction are challenging because of complex heterogeneity…

Computational Physics · Physics 2022-06-23 Aleksandra Pachalieva , Daniel O'Malley , Dylan Robert Harp , Hari Viswanathan

Deformable part models (DPMs) and convolutional neural networks (CNNs) are two widely used tools for visual recognition. They are typically viewed as distinct approaches: DPMs are graphical models (Markov random fields), while CNNs are…

Computer Vision and Pattern Recognition · Computer Science 2014-10-02 Ross Girshick , Forrest Iandola , Trevor Darrell , Jitendra Malik

Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…

Materials Science · Physics 2018-10-04 Johannes J. Möller , Wolfgang Körner , Georg Krugel , Daniel F. Urban , Christian Elsässer

It is important to accurately model materials' properties at lower length scales (micro-level) while translating the effects to the components and/or system level (macro-level) can significantly reduce the amount of experimentation required…

Computers and Society · Computer Science 2022-11-08 Kazuma Kobayashi , Shoaib Usman , Carlos Castano , Dinesh Kumar , Syed Alam

Deep learning is the backbone of artificial intelligence technologies, and it can be regarded as a kind of multilayer feedforward neural network. An essence of deep learning is information propagation through layers. This suggests that…

Neural and Evolutionary Computing · Computer Science 2021-04-02 Genki Furuhata , Tomoaki Niiyama , Satoshi Sunada

Radiation is typically the most time-consuming physical process in numerical models. One solution is to use machine learning methods to simulate the radiation process to improve computational efficiency. From an operational standpoint, this…

Machine Learning · Computer Science 2026-01-21 Hao Jing , Sa Xiao , Haoyu Li , Huadong Xiao , Wei Xue

Humans intuitively recognize objects' physical properties and predict their motion, even when the objects are engaged in complicated interactions. The abilities to perform physical reasoning and to adapt to new environments, while intrinsic…

Machine Learning · Computer Science 2020-06-30 Yunzhu Li , Toru Lin , Kexin Yi , Daniel M. Bear , Daniel L. K. Yamins , Jiajun Wu , Joshua B. Tenenbaum , Antonio Torralba

We propose Material Fingerprinting, a new method for the rapid discovery of mechanical material models from direct or indirect data that avoids solving potentially non-convex optimization problems. The core assumption of Material…

Computational Engineering, Finance, and Science · Computer Science 2025-12-09 Moritz Flaschel , Denisa Martonová , Carina Veil , Ellen Kuhl

It is important to develop sustainable processes in materials science and manufacturing that are environmentally friendly. AI can play a significant role in decision support here as evident from our earlier research leading to tools…

Artificial Intelligence · Computer Science 2023-03-27 Aparna S. Varde , Jianyu Liang

The formulation of rheological constitutive equations -- models that relate internal stresses and deformations in complex fluids -- is a critical step in the engineering of systems involving soft materials. While data-driven models provide…

Soft Condensed Matter · Physics 2022-10-11 Kyle R. Lennon , Gareth H. McKinley , James W. Swan

A new framework of thermodynamic modeling is proposed by introducing the concept of differentiable programming, where all the thermodynamic observables including both thermochemical quantities and phase equilibria can be differentiated with…

Materials Science · Physics 2021-02-23 Pin-Wen Guan

The optimal design of compounds through manipulating properties at the molecular level is often the key to considerable scientific advances and improved process systems performance. This paper highlights key trends, challenges, and…

Biomolecules · Quantitative Biology 2020-07-13 Abdulelah S. Alshehri , Rafiqul Gani , Fengqi You

Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary…

Historically, materials discovery has been driven by a laborious trial-and-error process. The growth of materials databases and emerging informatics approaches finally offer the opportunity to transform this practice into data- and…

Materials Science · Physics 2017-06-28 Olexandr Isayev , Corey Oses , Cormac Toher , Eric Gossett , Stefano Curtarolo , Alexander Tropsha

Machine learning algorithms have been available since the 1990s, but it is much more recently that they have come into use also in the physical sciences. While these algorithms have already proven to be useful in uncovering new properties…

Computational Physics · Physics 2020-05-13 Higor Y. D. Sigaki , Ervin K. Lenzi , Rafael S. Zola , Matjaz Perc , Haroldo V. Ribeiro

While trade-offs between modeling effort and model accuracy remain a major concern with system identification, resorting to data-driven methods often leads to a complete disregard for physical plausibility. To address this issue, we propose…

Systems and Control · Electrical Eng. & Systems 2022-08-23 Oliver Schön , Ricarda-Samantha Götte , Julia Timmermann