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Two-dimensional (2D) semiconductors isoelectronic to phosphorene has been drawing much attention recently due to their promising applications for next-generation (opt)electronics. This family of 2D materials contains more than 400 members,…

Machine-learning force fields enable an accurate and universal description of the potential energy surface of molecules and materials on the basis of a training set of ab initio data. However, large-scale applications of these methods rest…

The past decade has witnessed the advances of artificial intelligence with various applications in engineering. Recently, artificial neural network empowered inverse design for metasurfaces has been developed that can design on-demand…

Generative adversarial networks (GANs) provide an algorithmic framework for constructing generative models with several appealing properties: they do not require a likelihood function to be specified, only a generating procedure; they…

The great success that deep models have achieved in the past is mainly owed to large amounts of labeled training data. However, the acquisition of labeled data for new tasks aside from existing benchmarks is both challenging and costly.…

Mechanical and phononic metamaterials exhibiting negative elastic moduli, gapped vibrational spectra, or topologically protected modes enable precise control of structural and acoustic functionalities. While much progress has been made in…

Based on structure prediction method, the machine learning method is used instead of the density function theory (DFT) method to predict the material properties, thereby accelerating the material search process. In this paper, we…

Machine learning techniques, notably various deep neural network methods, are instrumental in processing extensive and intricate data sets in engineering and scientific fields. This paper shows how deep neural networks can inversely design…

Generative adversarial networks (GANs) learn a deep generative model that is able to synthesise novel, high-dimensional data samples. New data samples are synthesised by passing latent samples, drawn from a chosen prior distribution,…

Inverse design is a common yet challenging engineering problem, particularly for nonlinear functional responses such as mechanical behavior or spectral analysis. Deep generative models are motivated by intractability, non-existence or…

Determining a process-structure-property relationship is the holy grail of materials science, where both computational prediction in the forward direction and materials design in the inverse direction are essential. Problems in materials…

Inverse design, where we seek to design input variables in order to optimize an underlying objective function, is an important problem that arises across fields such as mechanical engineering to aerospace engineering. Inverse design is…

In the space of only a few years, deep generative modeling has revolutionized how we think of artificial creativity, yielding autonomous systems which produce original images, music, and text. Inspired by these successes, researchers are…

Deep learning models have demonstrated outstanding performance in several problems, but their training process tends to require immense amounts of computational and human resources for training and labeling, constraining the types of…

While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…

Generative models have recently shown great promise for accelerating the design and discovery of new functional materials. Conditional generation enhances this capacity by allowing inverse design, where specific desired properties can be…

The synthesis of a metasurface exhibiting a specific set of desired scattering properties is a time-consuming and resource-demanding process, which conventionally relies on many cycles of full-wave simulations. It requires an experienced…

The design of molecules and materials with tailored properties is challenging, as candidate molecules must satisfy multiple competing requirements that are often difficult to measure or compute. While molecular structures, produced through…

From biological organs to soft robotics, highly deformable materials are essential components of natural and engineered systems. These highly deformable materials can have heterogeneous material properties, and can experience heterogeneous…

In the machine learning domain, active learning is an iterative data selection algorithm for maximizing information acquisition and improving model performance with limited training samples. It is very useful, especially for the industrial…