相关论文: Predicting and Accelerating Nanomaterials Synthesi…

In chemical processing and bioprocessing, conventional online sensors are limited to measure only basic process variables like pressure and temperature, pH, dissolved O and CO$_2$ and viable cell density (VCD). The concentration of other…

Reaction-Diffusion (RD) systems provide a computational framework that governs many pattern formation processes in nature. Current RD system design practices boil down to trial-and-error parameter search. We propose a differentiable…

In this study, we evaluate several classifiers and focus on selecting a minimal set of appropriate material features. Our objective is to propose and discuss general strategies for reducing the number of descriptors required for material…

Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…

Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy. However, critical challenges…

Collecting labeled data for many important tasks in chemoinformatics is time consuming and requires expensive experiments. In recent years, machine learning has been used to learn rich representations of molecules using large scale…

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…

State-of-the-art techniques of artificial intelligence, in particular deep learning, are mostly data-driven. However, collecting and manually labeling a large scale dataset is both difficult and expensive. A promising alternative is to…

Accelerating the discovery of mechanical properties in combinatorial materials requires autonomous experimentation that accounts for both instrument behavior and experimental cost. Here, an automated nanoindentation (AE-NI) framework is…

Materials process optimization requires reasoning over routes, conditions, tools and causal dependencies, yet most computational formulations flatten synthesis procedures into text or ordered steps. We introduce MatProcBench, a…

The characterization of nanostructured surfaces with sensitivity in the sub-nm range is of high importance for the development of current and next generation integrated electronic circuits. Modern transistor architectures for e.g. FinFETs…

Designing functional materials requires a deep search through multidimensional spaces for system parameters that yield desirable material properties. For cases where conventional parameter sweeps or trial-and-error sampling are impractical,…

The availability of precise and accurate simulation is a limiting factor for interpreting and forecasting data in many fields of science and engineering. Often, one or more distinct simulation software applications are developed, each with…

Materials discovery is a computationally intensive process that requires exploring vast chemical spaces to identify promising candidates with desirable properties. In this work, we propose using quantum-enhanced machine learning algorithms…

Increasing digitalization enables the use of machine learning methods for analyzing and optimizing manufacturing processes. A main application of machine learning is the construction of quality prediction models, which can be used, among…

High-resolution image synthesis with diffusion models often suffers from energy instabilities and guidance artifacts that degrade visual quality. We analyze the latent energy landscape during sampling and propose adaptive classifier-free…

Machine learning is a powerful method for modeling in different fields such as education. Its capability to accurately predict students' success makes it an ideal tool for decision-making tasks related to higher education. The accuracy of…

In additive manufacturing (AM), particularly for laser-based metal AM, process optimization is crucial to the quality of products and the efficiency of production. The identification of optimal process parameters out of a vast parameter…

We employ a descriptor based machine-learning approach to assess the effect of chemical alloying on formation-enthalpy of rare-earth intermetallics. Application of machine-learning approaches in rare-earth intermetallic design have been…

We explore the application of computer vision and machine learning (ML) techniques to predict material properties (e.g. compressive strength) based on SEM images. We show that it's possible to train ML models to predict materials…