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

Conventional meta-atom designs rely heavily on researchers' prior knowledge and trial-and-error searches using full-wave simulations, resulting in time-consuming and inefficient processes. Inverse design methods based on optimization…

A significant development towards inverse design of materials with well-defined target properties is reported. A deep generative model based on variational autoencoder (VAE), conditioned simultaneously by two target properties, is developed…

Designing composite materials as per the application requirements is fundamentally a challenging and time consuming task. Here we report the development of a deep neural network based computational framework capable of solving the forward…

Generating novel molecules with out-of-distribution properties is a major challenge in molecular discovery. While supervised learning methods generate high-quality molecules similar to those in a dataset, they struggle to generalize to…

Disordered (amorphous) materials, such as glasses, are emerging as promising candidates for applications within energy storage, nonlinear optics, and catalysis. Their lack of long-range order and complex short- and medium-range orderings,…

Harnessing the rich nonlinear dynamics of highly-deformable materials has the potential to unlock the next generation of functional smart materials and devices. However, unlocking such potential requires effective strategies to spatially…

The size and quality of chemical libraries to the drug discovery pipeline are crucial for developing new drugs or repurposing existing drugs. Existing techniques such as combinatorial organic synthesis and High-Throughput Screening usually…

High-throughput screening has become one of the major strategies for the discovery of novel functional materials. However, its effectiveness is severely limited by the lack of quantity and diversity of known materials deposited in the…

Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties…

Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…

Two-dimensional (2D) materials are promising candidates for next-generation spintronic devices due to their tunable properties and potential for efficient spin-charge interconversion. However, discovering materials with intrinsically high…

Layout designs are encountered in a variety of fields. For problems with many design degrees of freedom, efficiency of design methods becomes a major concern. In recent years, machine learning methods such as artificial neural networks have…

The utility of machine learning (ML) techniques in materials science has accelerated materials design and discovery. However, the accuracy of ML models - particularly deep neural networks - heavily relies on the quality and quantity of the…

Designing novel materials that possess desired properties is a central need across many manufacturing industries. Driven by that industrial need, a variety of algorithms and tools have been developed that combine AI (machine learning and…

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.…

Deep learning has emerged as a key tool for designing nanophotonic structures that manipulate light at sub-wavelength scales. We investigate how to inversely design plasmonic nanostructures using conditional generative adversarial networks.…

Machine learning which is a sub-domain of an Artificial Intelligence which is finding various applications in manufacturing and material science sectors. In the present study, Deep Generative Modeling which a type of unsupervised machine…

Due to the vast chemical space, discovering materials with a specific function is challenging. Chemical formulas are obligated to conform to a set of exacting criteria such as charge neutrality, balanced electronegativity, synthesizability,…

We theoretically investigate the plasmonic properties of mid-infrared graphene-based metamaterials and apply deep learning of a neural network for the inverse design. These artificial structures have square periodic arrays of graphene…

Materials discovery is a cornerstone of modern technological advancement, yet it remains constrained by traditional trial-and-error paradigms and the inherent bias of human intuition. Artificial intelligence (AI) has emerged as a…