相关论文: High-Efficient ab initio Bayesian Active Learning …
Active learning is a valuable tool for efficiently exploring complex spaces, finding a variety of uses in materials science. However, the determination of convex hulls for phase diagrams does not neatly fit into traditional active learning…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
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…
Contemporary machine learning methods will try to approach the Bayes error, as it is the lowest possible error any model can achieve. This paper postulates that any decision is composed of not one but two Bayesian decisions and that…
In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network approach to predict the…
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…
Due to their abundant use in all-solid-state lasers, nonlinear optical (NLO) crystals are needed for many applications across diverse fields such as medicine and communication. However, because of conflicting requirements, the design of…
This paper reviews past and ongoing efforts in using high-throughput ab-inito calculations in combination with machine learning models for materials design. The primary focus is on bulk materials, i.e., materials with fixed, ordered,…
Machine learning applications in materials science are often hampered by shortage of experimental data. Integration with legacy data from past experiments is a viable way to solve the problem, but complex calibration is often necessary to…
In large-scale computation of physics problems, one often encounters the problem of determining a multi-dimensional function, which can be time-consuming when computing each point in this multi-dimensional space is already time-demanding.…
How should we gather information to make effective decisions? We address Bayesian active learning and experimental design problems, where we sequentially select tests to reduce uncertainty about a set of hypotheses. Instead of minimizing…
Active learning methods for neural networks are usually based on greedy criteria which ultimately give a single new design point for the evaluation. Such an approach requires either some heuristics to sample a batch of design points at one…
Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…
Active learning is a subfield of machine learning that focuses on improving the data collection efficiency of expensive-to-evaluate systems. Especially, active learning integrated surrogate modeling has shown remarkable performance in…
Collaborative filtering is a useful technique for exploiting the preference patterns of a group of users to predict the utility of items for the active user. In general, the performance of collaborative filtering depends on the number of…
Generative AI poses both opportunities and risks for solving inverse design problems in the sciences. Generative tools provide the ability to expand and refine a search space autonomously, but do so at the cost of exploring low-quality…
The central goal of active learning is to gather data that maximises downstream predictive performance, but popular approaches have limited flexibility in customising this data acquisition to different downstream problems and losses. We…
Active learning is of great interest for many practical applications, especially in industry and the physical sciences, where there is a strong need to minimize the number of costly experiments necessary to train predictive models. However,…
Machine learning is rapidly becoming an integral part of experimental physical discovery via automated and high-throughput synthesis, and active experiments in scattering and electron/probe microscopy. This, in turn, necessitates the…
In this paper, we propose a novel sequential data-driven method for dealing with equilibrium based chemical simulations, which can be seen as a specific machine learning approach called active learning. The underlying idea of our approach…