相关论文: AMShortcut: An Inference- and Training-Efficient I…

The advent of two-dimensional metamaterials in recent years has ushered in a revolutionary means to manipulate the behavior of light on the nanoscale. The effective parameters of these architected materials render unprecedented control over…

Data-driven constitutive modeling is an emerging field in computational solid mechanics with the prospect of significantly relieving the computational costs of hierarchical computational methods. Traditionally, these surrogates have been…

Mimicking the perceptual functions of human cutaneous mechanoreceptors, artificial skins or flexible pressure sensors can transduce tactile stimuli to quantitative electrical signals. Conventional methods to design such devices follow a…

Revealing and analyzing the various properties of materials is an essential and critical issue in the development of materials, including batteries, semiconductors, catalysts, and pharmaceuticals. Traditionally, these properties have been…

Direct numerical simulation of hierarchical materials via homogenization-based concurrent multiscale models poses critical challenges for 3D large scale engineering applications, as the computation of highly nonlinear and path-dependent…

Machine learning is revolutionizing chemistry. Beyond the value of predictive models accelerating virtual screening, generative AI aims at enabling inverse design, reversing the compound-to-property prediction paradigm into…

Existing ML models are known to be highly over-parametrized, and use significantly more resources than required for a given task. Prior work has explored compressing models offline, such as by distilling knowledge from larger models into…

We present Materium: an autoregressive transformer for generating crystal structures that converts 3D material representations into token sequences. These sequences include elements with oxidation states, fractional coordinates and lattice…

The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel molecules from a learned distribution. Here, we propose a…

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…

Few-shot learning is a promising approach to molecular property prediction as supervised data is often very limited. However, many important molecular properties depend on complex molecular characteristics -- such as the various 3D…

In computational design and fabrication, neural networks are becoming important surrogates for bulky forward simulations. A long-standing, intertwined question is that of inverse design: how to compute a design that satisfies a desired…

Machine Learning tools are nowadays widely applied extensively to the prediction of the properties of molecular materials, using datasets extracted from high-throughput computational models. In several cases of scientific and technological…

Multiple model reduction techniques have been proposed to tackle linear and non linear problems. Intrusive model order reduction techniques exhibit high accuracy levels, however, they are rarely used as a standalone industrial tool, because…

To leverage advancements in machine learning for metallic materials design and property prediction, it is crucial to develop a data-reduced representation of metal microstructures that surpasses the limitations of current physics-based…

A major challenge in materials design is how to efficiently search the vast chemical design space to find the materials with desired properties. One effective strategy is to develop sampling algorithms that can exploit both explicit…

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…

Inverse design of nanoparticles for desired scattering spectra and dynamic switching between the two opposite scattering anomalies, i.e. superscattering and invisibility, is important in realizing cloaking, sensing and functional devices.…

Directly manipulating the atomic structure to achieve a specific property is a long pursuit in the field of materials. However, hindered by the disordered, non-prototypical glass structure and the complex interplay between structure and…

The capabilities of additive manufacturing have facilitated the design and production of mechanical metamaterials with diverse unit cell geometries. Establishing linkages between the vast design space of unit cells and their effective…