相关论文: Autonomous Efficient Experiment Design for Materia…

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…

We propose a novel holistic approach for safe autonomous exploration and map building based on constrained Bayesian optimisation. This method finds optimal continuous paths instead of discrete sensing locations that inherently satisfy…

In this study, we propose a novel microstructure-sensitive Bayesian optimization (BO) framework designed to enhance the efficiency of materials discovery by explicitly incorporating microstructural information. Traditional materials design…

The ability to automatically discover interpretable mathematical models from data could forever change how we model soft matter systems. For convex discovery problems with a unique global minimum, model discovery is well-established. It…

In the field of machine learning (ML) for materials optimization, active learning algorithms, such as Bayesian Optimization (BO), have been leveraged for guiding autonomous and high-throughput experimentation systems. However, very few…

Within the framework of complex system design, it is often necessary to solve mixed variable optimization problems, in which the objective and constraint functions can depend simultaneously on continuous and discrete variables.…

Proposing new materials by atom substitution based on periodic table similarity is a conventional strategy of searching for materials with desired property. We introduce a machine learning frame work that promotes this paradigm to be…

Machine learning (ML)-accelerated discovery requires large amounts of high-fidelity data to reveal predictive structure-property relationships. For many properties of interest in materials discovery, the challenging nature and high cost of…

The performance of battery materials is determined by their composition and the processing conditions employed during commercial-scale fabrication, where raw materials undergo complex processing steps with various additives to yield final…

Bayesian optimization is normally performed within fixed variable bounds. In cases like hyperparameter tuning for machine learning algorithms, setting the variable bounds is not trivial. It is hard to guarantee that any fixed bounds will…

A key goal of modern materials science is accelerating the pace of materials discovery. Self-driving labs, or systems that select experiments using machine learning and then execute them using automation, are designed to fulfil this promise…

We study the problem of causal discovery through targeted interventions. Starting from few observational measurements, we follow a Bayesian active learning approach to perform those experiments which, in expectation with respect to the…

The conventional approach to Bayesian decision-theoretic experiment design involves searching over possible experiments to select a design that maximizes the expected value of a specified utility function. The expectation is over the joint…

Bayesian optimization offers a flexible framework to optimize an objective function that is expensive to be evaluated. A Bayesian optimizer iteratively queries the function values on its carefully selected points. Subsequently, it makes a…

While machine learning has emerged in recent years as a useful tool for rapid prediction of materials properties, generating sufficient data to reliably train models without overfitting is still impractical for many applications. Towards…

The efficient exploration of expansive material spaces remains a significant challenge in materials science. To address this issue, autonomous material search methods that combine machine learning with ab initio calculations have emerged as…

Data-driven approaches for material discovery and design have been accelerated by emerging efforts in machine learning. However, general representations of crystals to explore the vast material search space remain limited. We introduce a…

The recent decades have seen various attempts at accelerating the process of developing materials targeted towards specific applications. The performance required for a particular application leads to the choice of a particular material…

The problem of optimal data collection to efficiently learn the model parameters of a graphite nitridation experiment is studied in the context of Bayesian analysis using both synthetic and real experimental data. The paper emphasizes that…

Scanning Tunneling microscopy (STM) is a widely used tool for atomic imaging of novel materials and its surface energetics. However, the optimization of the imaging conditions is a tedious process due to the extremely sensitive tip-surface…