相关论文: Probabilistic Prediction of Material Stability: In…

The prediction of phase diagrams in the search for new phases is a complex and computationally intensive task. Density functional theory provides, in many situations, the desired accuracy, but its throughput becomes prohibitively limited as…

Consider a sequential active learning problem where, at each round, an agent selects a batch of unlabeled data points, queries their labels and updates a binary classifier. While there exists a rich body of work on active learning in this…

Approaches to continual learning aim to successfully learn a set of related tasks that arrive in an online manner. Recently, several frameworks have been developed which enable deep learning to be deployed in this learning scenario. A key…

Active learning (AL) reduces labeling cost by querying informative samples, but in tabular settings its cold-start gains are often limited because uncertainty estimates are unreliable when models are trained on very few labels. Tabular…

Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in…

The promise of active learning (AL) is to reduce labelling costs by selecting the most valuable examples to annotate from a pool of unlabelled data. Identifying these examples is especially challenging with high-dimensional data (e.g.…

A fundamental task in science is to design experiments that yield valuable insights about the system under study. Mathematically, these insights can be represented as a utility or risk function that shapes the value of conducting each…

Continuum-scale material deformation models, such as crystal plasticity, can significantly enhance their predictive accuracy by incorporating input from lower-scale (i.e., mesoscale) models. The procedure to generate and extract the…

Recent advances in physics-augmented neural networks have enabled thermodynamically consistent data-driven constitutive modeling of complex inelastic materials. Most existing approaches, however, implicitly adopt a specific thermodynamic…

Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…

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 are rapidly becoming the integral component of automated experiment workflows in imaging, materials synthesis, and computation. The distinctive aspect of many experimental scenarios is the presence of multiple…

We present a machine learning framework capable of consistently inferring mathematical expressions of hyperelastic energy functionals for incompressible materials from sparse experimental data and physical laws. To achieve this goal, we…

Machine learning (ML) is increasingly becoming a helpful tool in the search for novel functional compounds. Here we use classification via random forests to predict the stability of half-Heusler (HH) compounds, using only experimentally…

Uncertainty quantification approaches have been more critical in large language models (LLMs), particularly high-risk applications requiring reliable outputs. However, traditional methods for uncertainty quantification, such as…

Active learning for photonic crystals explores the integration of analytic approximate Bayesian last layer neural networks (LL-BNNs) with uncertainty-driven sample selection to accelerate photonic band gap prediction. We employ an analytic…

Bayesian active learning is based on information theoretical approaches that focus on maximising the information that new observations provide to the model parameters. This is commonly done by maximising the Bayesian Active Learning by…

In this work, we explore the possibility of using probabilistic learning to identify pulsar candidates. We make use of Deep Gaussian Process (DGP) and Deep Kernel Learning (DKL). Trained on a balanced training set in order to avoid the…

Efficient materials discovery requires reducing costly first-principles calculations for training machine-learned interatomic potentials (MLIPs). We develop an active learning (AL) framework that iteratively selects informative structures…

The mechanical properties of complex concentrated alloys (CCAs) depend on their forming phases and corresponding structures, the prediction of the phase formation for a given CCA is essential to its discovery and applications. 541 sample…