相关论文: Symbolic Learning for Material Discovery

The optimization of composition and processing to obtain materials that exhibit desirable characteristics has historically relied on a combination of scientist intuition, trial and error, and luck. We propose a methodology that can…

Symbolic regression is a powerful system identification technique in industrial scenarios where no prior knowledge on model structure is available. Such scenarios often require specific model properties such as interpretability, robustness,…

In silico design and optimization of new materials primarily relies on high-accuracy atomic simulators that perform density functional theory (DFT) calculations. While recent works showcase the strong potential of machine learning to…

Imitation learning is widely used for learning to act in complex environments. While pure neural-based methods handle high dimensional data effectively, they suffer from the requirement of large number of samples and are prone to…

Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary…

The availability of big data in materials science offers new routes for analyzing materials properties and functions and achieving scientific understanding. Finding structure in these data that is not directly visible by standard tools and…

Systematic development of accurate density functionals has been a decades-long challenge for scientists. Despite the emerging application of machine learning (ML) in approximating functionals, the resulting ML functionals usually contain…

Progress in the field of machine learning has been fueled by the introduction of benchmark datasets pushing the limits of existing algorithms. Enabling the design of datasets to test specific properties and failure modes of learning…

Active search is a learning paradigm for actively identifying as many members of a given class as possible. A critical target scenario is high-throughput screening for scientific discovery, such as drug or materials discovery. In this…

The recent boom in computational chemistry has enabled several projects aimed at discovering useful materials or catalysts. We acknowledge and address two recurring issues in the field of computational catalyst discovery. First, calculating…

Synthesizing user-intended programs from a small number of input-output examples is a challenging problem with several important applications like spreadsheet manipulation, data wrangling and code refactoring. Existing synthesis systems…

Computational materials discovery relies on the generation of plausible crystal structures. The plausibility is typically judged through density functional theory methods which, while typically accurate at zero Kelvin, often favor…

Matrix preconditioning is a critical technique to accelerate the solution of linear systems, where performance heavily depends on the selection of preconditioning parameters. Traditional parameter selection approaches often define fixed…

Curating an informative and representative dataset is essential for enhancing the performance of 2D object detectors. We present a novel active learning sampling strategy that addresses both the informativeness and diversity of the…

Machine learning has the potential to accelerate materials discovery by accurately predicting materials properties at a low computational cost. However, the model inputs remain a key stumbling block. Current methods typically use…

Machine learning (ML) models utilizing structure-based features provide an efficient means for accurate property predictions across diverse chemical spaces. However, obtaining equilibrium crystal structures typically requires expensive…

The lack of reliable methods for identifying descriptors - the sets of parameters capturing the underlying mechanisms of a materials property - is one of the key factors hindering efficient materials development. Here, we propose a…

Rapid discovery and synthesis of new materials requires intelligent data acquisition strategies to navigate large design spaces. A popular strategy is Bayesian optimization, which aims to find candidates that maximize material properties;…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

Meta learning aims at learning how to solve tasks, and thus it allows to estimate models that can be quickly adapted to new scenarios. This work explores distributionally robust minimization in meta learning for system identification.…