相关论文: Active learning based generative design for the di…

We propose an approach to materials prediction that uses a machine-learning interatomic potential to approximate quantum-mechanical energies and an active learning algorithm for the automatic selection of an optimal training dataset. Our…

Inverse design of solid-state materials with desired properties represents a formidable challenge in materials science. Although recent generative models have demonstrated potential, their adoption has been hindered by limitations such as…

Mechanical metamaterials enable precise control over structural properties, but their design method remains challenging due to their complex structure. Although additive manufacturing has expanded geometric freedom, navigating this vast and…

Recently, machine learning has been introduced in the inverse design of physical devices, i.e., the automatic generation of device geometries for a desired physical response. In particular, generative adversarial networks have been proposed…

We present a multimodal deep learning (MDL) framework for predicting physical properties of a 10-dimensional acrylic polymer composite material by merging physical attributes and chemical data. Our MDL model comprises four modules,…

Amorphous (disordered) materials are solids that have shown great potential in various domains, including energy storage, thermal management, and advanced materials. Unlike crystalline materials that can be described by unit cells…

Singlet fission has emerged as one of the most exciting phenomena known to improve the efficiencies of different types of solar cells and has found uses in diverse optoelectronic applications. The range of available singlet fission…

This paper puts forward an integrated microstructure design methodology that replaces the common existing design approaches: 1) reconstruction of microstructures, 2) analyzing and quantifying material properties, and 3) inverse design of…

The rise of machine learning has fueled the discovery of new materials and, especially, metamaterials--truss lattices being their most prominent class. While their tailorable properties have been explored extensively, the design of…

Anomaly detection is critical for the secure and reliable operation of industrial control systems. As our reliance on such complex cyber-physical systems grows, it becomes paramount to have automated methods for detecting anomalies,…

We propose a two-stage deep learning framework for the inverse design of rectangular patch antennas. Our approach leverages generative modeling to learn a latent representation of antenna frequency response curves and conditions a…

Efficient materials discovery requires reducing costly first-principles calculations for training machine-learned interatomic potentials (MLIPs). We develop an active learning (AL) framework that iteratively selects informative structures…

The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…

We investigate the construction of generative models capable of encoding physical constraints that can be hard to express explicitly. For the problem of inverse material design, where one seeks to design a material with a prescribed set of…

A central challenge of the clean energy transition is the development of catalysts for low-emissions technologies. Recent advances in Machine Learning for quantum chemistry drastically accelerate the computation of catalytic activity…

The geometric design of structures with optimized physical and chemical properties is one of the core topics in materials science. However, designing new functional materials is challenging due to the vast number of existing and the…

Although generative models hold promise for discovering molecules with optimized desired properties, they often fail to suggest synthesizable molecules that improve upon the known molecules seen in training. We find that a key limitation is…

Materials design is an important component of modern science and technology, yet traditional approaches rely heavily on trial-and-error and can be inefficient. Computational techniques, enhanced by modern artificial intelligence (AI), have…

The next generation of advanced materials is tending toward increasingly complex compositions. Synthesizing precise composition is time-consuming and becomes exponentially demanding with increasing compositional complexity. An experienced…

Colloidal self-assembly -- the spontaneous organization of colloids into ordered structures -- has been considered key to produce next-generation materials. However, the present-day staggering variety of colloidal building blocks and the…