相关论文: Multi-objective fluorescent molecule design with a…

Metasurfaces are ultra-thin optical elements composed of engineered sub-wavelength structures that enable precise control of light. Their inverse design - determining a geometry that yields a desired optical response - is challenging due to…

We demonstrate a multi-fidelity (MF) machine learning ensemble framework for the inverse design of photonic surfaces, trained on a dataset of 11,759 samples that we fabricate using high throughput femtosecond laser processing. The MF…

Multifunctional metamaterials (MMM) bear promise as next-generation material platforms supporting miniaturization and customization. Despite many proof-of-concept demonstrations and the proliferation of deep learning assisted design, grand…

Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells containing few up to hundreds of atoms, amorphous materials…

Functional soft materials, comprising colloidal and molecular building blocks that self-organize into complex structures as a result of their tunable interactions, enable a wide array of technological applications. Inverse methods provide…

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…

Fluorescence molecular tomography (FMT) is a sensitive optical imaging technology widely used in biomedical research. However, the ill-posedness of the inverse problem poses a huge challenge to FMT reconstruction. Although end-to-end deep…

Recent advances in deep learning have enabled the generation of realistic data by training generative models on large datasets of text, images, and audio. While these models have demonstrated exceptional performance in generating novel and…

Structural biology relies on accurate three-dimensional biomolecular structures to advance our understanding of biological functions, disease mechanisms, and therapeutics. While recent advances in deep learning have enabled the development…

This paper presents a fast inverse design framework for complex multilayered, multiport pixelated surfaces - a class of structures largely unexplored in current research. Leveraging a method-of-moments (MoM) electromagnetic (EM) solver, the…

The inverse design of metasurfaces faces inherent challenges due to the nonlinear and highly complex relationship between geometric configurations and their electromagnetic behavior. Traditional optimization approaches often suffer from…

Photonic computing has the potential of harnessing the full degrees of freedom (DOFs) of the light field, including wavelength, spatial mode, spatial location, phase quadrature, and polarization, to achieve higher level of computation…

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer…

Diffusion Models (DMs) have demonstrated state-of-the-art performance in content generation without requiring adversarial training. These models are trained using a two-step process. First, a forward - diffusion - process gradually adds…

Diffusion models promise to accelerate material design by directly generating novel structures with desired properties, but existing approaches typically require expensive and substantial labeled data ($>$10,000) and lack adaptability. Here…

Deep generative models, particularly denoising diffusion models, have achieved remarkable success in high-fidelity generation of architected microstructures with desired properties and styles. Nevertheless, these recent methods typically…

The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

The ability to readily design novel materials with chosen functional properties on-demand represents a next frontier in materials discovery. However, thoroughly and efficiently sampling the entire design space in a computationally tractable…

Metamaterials are artificially engineered structures that manipulate electromagnetic waves, having optical properties absent in natural materials. Recently, machine learning for the inverse design of metamaterials has drawn attention.…

We examine the optical properties of a system of nano and micro particles of varying size, shape, and material (including metals and dielectrics, and sub-wavelength and super-wavelength regimes). Training data is generated by numerically…