相关论文: Inversion of the chemical environment representati…

The light scattering of multilayer nanoparticles can be solved by Maxwell equations. However, it is difficult to solve the inverse design of multilayer nanoparticles by using the traditional trial-and-error method. Here, we present a method…

Machine learning methods can be a valuable aid in the scientific process, but they need to face challenging settings where data come from inhomogeneous experimental conditions. Recent meta-learning methods have made significant progress in…

Deep learning (DL) has revolutionized many fields such as materials design and protein folding. Recent studies have demonstrated the advantages of DL in the inverse design of structural colors, by effectively learning the complex nonlinear…

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…

Self-organizing systems demonstrate how simple local rules can generate complex stochastic patterns. Many natural systems rely on such dynamics, making self-organization central to understanding natural complexity. A fundamental challenge…

The development of interatomic potentials that can accurately capture a wide range of physical phenomena and diverse environments is of significant interest, but it presents a formidable challenge. This challenge arises from the numerous…

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…

With a goal of accelerating fabrication of additively manufactured components with precise microstructures, we developed a method for structural characterization of key features in additively manufactured materials and parts. The method…

Transformers generate valid and diverse chemical structures, but little is known about the mechanisms that enable these models to capture the rules of molecular representation. We present a mechanistic analysis of autoregressive…

Deep Learning has been a critical part of designing inverse design methods that are computationally efficient and accurate. An example of this is the design of photonic metasurfaces by using their photoluminescent spectrum as the input data…

When images are statistically described by a generative model we can use this information to develop optimum techniques for various image restoration problems as inpainting, super-resolution, image coloring, generative model inversion, etc.…

Density based representations of atomic environments that are invariant under Euclidean symmetries have become a widely used tool in the machine learning of interatomic potentials, broader data-driven atomistic modelling and the…

The computation of dynamical correlators of quantum many-body systems represents an open critical challenge in condensed matter physics. While powerful methodologies have risen in recent years, covering the full parameter space remains…

In this study, we develop a conditional diffusion model that proposes the optimal process parameters and predicts the microstructure for the desired mechanical properties. In materials development, it is costly to try many samples with…

Simulation plays a key role in scaling robot learning and validating policies, but constructing simulations remains a labor-intensive process. This paper introduces ReGen, a generative simulation framework that automates simulation design…

In quantum many-body systems, measurements can induce qualitative new features, but their simulation is hindered by the exponential complexity involved in sampling the measurement results. We propose to use machine learning to assist the…

Learning how to model complex scenes in a modular way with recombinable components is a pre-requisite for higher-order reasoning and acting in the physical world. However, current generative models lack the ability to capture the inherently…

Image reconstruction under multiple light scattering is crucial in a number of applications such as diffraction tomography. The reconstruction problem is often formulated as a nonconvex optimization, where a nonlinear measurement model is…

The problem of generating microstructures of complex materials in silico has been approached from various directions including simulation, Markov, deep learning and descriptor-based approaches. This work presents a hybrid method that is…

The recent success of large foundation models in artificial intelligence has prompted the emergence of chemical pre-trained models. Despite the growing interest in large molecular pre-trained models that provide informative representations…