相关论文: Unveiling the Glass Veil: Elucidating the Optical …

Machine learning (ML) methods have become powerful tools for predicting material properties with near first-principles accuracy and vastly reduced computational cost. However, the performance of ML models critically depends on the quality,…

Masked diffusion models (MDMs) have achieved notable progress in modeling discrete data, while their potential in molecular generation remains underexplored. In this work, we explore their potential and introduce the surprising result that…

In this work, we benchmark three leading Machine Learning (ML) frameworks-MODNet, CrabNet, and a random forest model based on Magpie feature-for predicting properties of battery electrode materials using the Materials Project Battery…

Perovskite Quantum Dots (PQDs) have a promising future for several applications due to their unique properties. This study investigates the effectiveness of Machine Learning (ML) in predicting the size, absorbance (1S abs) and…

Does a machine learning model actually gain an understanding of the material space? We answer this question in the affirmative on the example of the OptiMate model, a graph attention network trained to predict the optical properties of…

The relevance of machine learning (ML) in our daily lives is closely intertwined with its explainability. Explainability can allow end-users to have a transparent and humane reckoning of a ML scheme's capability and utility. It will also…

Accelerated design of novel hard coating materials requires state-of-the-art computational tools, which include data-driven techniques, building databases, and training machine learning models against the databases. In this work, we present…

Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo or Special Quasirandom Structures either entail sampling an…

Optical properties in solids, such as refractive index and absorption, hold vast applications ranging from solar panels to sensors, photodetectors, and transparent displays. However, first-principles computation of optical properties from…

This study explores the recently proposed and challenging multi-view Anomaly Detection (AD) task. Single-view tasks will encounter blind spots from other perspectives, resulting in inaccuracies in sample-level prediction. Therefore, we…

Clearly explaining a rationale for a classification decision to an end-user can be as important as the decision itself. Existing approaches for deep visual recognition are generally opaque and do not output any justification text;…

Few questions in condensed matter science have proven as difficult to unravel as the interplay between structure and dynamics in supercooled liquids and glasses. The conundrum: close to the glass transition, the dynamics slow down…

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…

This study investigates the use of machine learning (ML) to correct the enthalpy of formation (Hf) from two separate DFT functionals, PBE and SCAN, to the experimental Hf across 1011 solid-state compounds. The ML model uses a set of 25…

Topological defects play a key role in the structures and dynamics of liquid crystals (LCs) and other ordered systems. There is a recent interest in studying defects in different biological systems with distinct textures. However, a robust…

Leveraging strong optoelectronic responses to external stimuli, such as temperature and electric fields, is central to the development of advanced photonic technologies, including adaptive photodetectors and reconfigurable photovoltaic…

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…

Multilevel diffractive lenses (MDLs) have emerged as an alternative to both conventional diffractive optical elements (DOEs) and metalenses for applications ranging from imaging to holographic and immersive displays. Recent work has shown…

Recent years have witnessed a significant increase in the performance of Vision and Language tasks. Foundational Vision-Language Models (VLMs), such as CLIP, have been leveraged in multiple settings and demonstrated remarkable performance…

Glass-forming liquids exhibit slow dynamics below their melting temperatures, maintaining an amorphous structure reminiscent of normal liquids. Distinguishing microscopic structures in the supercooled and high-temperature regimes remains a…