Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science

On Triangular Splines:CAD and Quadrature

The standard representation of CAD (computer aided design) models is based on the boundary representation (B-reps) with trimmed and (topologically) stitched tensor-product NURBS patches. Due to trimming, this leads to gaps and overlaps in the models. While these can be made arbitrarily small for visualisation and manufacturing purposes, they still pose problems in downstream applications such as (isogeometric) analysis and 3D printing. It is therefore worthwhile to investigate conversion methods which (necessarily approximately) convert these models into water-tight or even smooth representations. After briefly surveying existing conversion methods, we will focus on techniques that convert CAD models into triangular spline surfaces of various levels of continuity. In the second part, we will investigate efficient quadrature rules for triangular spline space

CAD-Based Porous Scaffold Design of Intervertebral Discs in Tissue Engineering

With the development and maturity of three-dimensional (3D) printing technology over the past decade, 3D printing has been widely investigated and applied in the field of tissue engineering to repair damaged tissues or organs, such as muscles, skin, and bones, Although a number of automated fabrication methods have been developed to create superior bio-scaffolds with specific surface properties and porosity, the major challenges still focus on how to fabricate 3D natural biodegradable scaffolds that have tailor properties such as intricate architecture, porosity, and interconnectivity in order to provide the needed structural integrity, strength, transport, and ideal microenvironment for cell- and tissue-growth. In this dissertation, a robust pipeline of fabricating bio-functional porous scaffolds of intervertebral discs based on different innovative porous design methodologies is illustrated. Firstly, a triply periodic minimal surface (TPMS) based parameterization method, which has overcome the integrity problem of traditional TPMS method, is presented in Chapter 3. Then, an implicit surface modeling (ISM) approach using tetrahedral implicit surface (TIS) is demonstrated and compared with the TPMS method in Chapter 4. In Chapter 5, we present an advanced porous design method with higher flexibility using anisotropic radial basis function (ARBF) and volumetric meshes. Based on all these advanced porous design methods, the 3D model of a bio-functional porous intervertebral disc scaffold can be easily designed and its physical model can also be manufactured through 3D printing. However, due to the unique shape of each intervertebral disc and the intricate topological relationship between the intervertebral discs and the spine, the accurate localization and segmentation of dysfunctional discs are regarded as another obstacle to fabricating porous 3D disc models. To that end, we discuss in Chapter 6 a segmentation technique of intervertebral discs from CT-scanned medical images by using deep convolutional neural networks. Additionally, some examples of applying different porous designs on the segmented intervertebral disc models are demonstrated in Chapter 6

Accelerate Microstructure Evolution Simulation Using Graph Neural Networks with Adaptive Spatiotemporal Resolution

Surrogate models driven by sizeable datasets and scientific machine-learning methods have emerged as an attractive microstructure simulation tool with the potential to deliver predictive microstructure evolution dynamics with huge savings in computational costs. Taking 2D and 3D grain growth simulations as an example, we present a completely overhauled computational framework based on graph neural networks with not only excellent agreement to both the ground truth phase-field methods and theoretical predictions, but enhanced accuracy and efficiency compared to previous works based on convolutional neural networks. These improvements can be attributed to the graph representation, both improved predictive power and a more flexible data structure amenable to adaptive mesh refinement. As the simulated microstructures coarsen, our method can adaptively adopt remeshed grids and larger timesteps to achieve further speedup. The data-to-model pipeline with training procedures together with the source codes are provided.Comment: 28 pages, 11 figure

Advances on Mechanics, Design Engineering and Manufacturing III

This open access book gathers contributions presented at the International Joint Conference on Mechanics, Design Engineering and Advanced Manufacturing (JCM 2020), held as a web conference on June 2–4, 2020. It reports on cutting-edge topics in product design and manufacturing, such as industrial methods for integrated product and process design; innovative design; and computer-aided design. Further topics covered include virtual simulation and reverse engineering; additive manufacturing; product manufacturing; engineering methods in medicine and education; representation techniques; and nautical, aeronautics and aerospace design and modeling. The book is organized into four main parts, reflecting the focus and primary themes of the conference. The contributions presented here not only provide researchers, engineers and experts in a range of industrial engineering subfields with extensive information to support their daily work; they are also intended to stimulate new research directions, advanced applications of the methods discussed and future interdisciplinary collaborations

Constructing design concepts : a computational approach to the synthesis of architectural form

Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Architecture, 2005.Includes bibliographical references.Architects use concepts about space to solve problems and to form designs. A design concept is the manifestation of the basic instability of our mental performance: it is a makeshift that provides general direction for exploration. In synthesis architects explore concepts by inventing transitions that conclude to the description of artifacts. This study suggests that the process of synthesis, which is an act of human imagination, can be approached by the means of a calculus, as calculation. Taking into account the nature of design concepts and practices, as well as the developments in the field of shape computation, the study explains why and how computational methods can be applied in the process of synthesis of architectural form. Through a theoretical analysis, and actual design paradigms, it shows that shape computation can undertake conceptual and execution tasks in the studio.by Sotirios D. KotsopoulosPh.D