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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…

Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error approaches and there are…

A significant challenge in wet lab experiments with current drug design generative models is the trade-off between pharmacological properties and synthesizability. Molecules predicted to have highly desirable properties are often difficult…

The fundamental task of classification given a limited number of training data samples is considered for physical systems with known parametric statistical models. The standalone learning-based and statistical model-based classifiers face…

Planning for a wide range of real-world tasks necessitates to know and write all constraints. However, instances exist where these constraints are either unknown or challenging to specify accurately. A possible solution is to infer the…

Stochastic microstructure reconstruction has become an indispensable part of computational materials science, but ongoing developments are specific to particular material systems. In this paper, we address this generality problem by…

Positive-Unlabeled (PU) learning aims to train a binary classifier (positive vs. negative) where only limited positive data and abundant unlabeled data are available. While widely applicable, state-of-the-art PU learning methods…

Superconductivity has been the focus of enormous research effort since its discovery more than a century ago. Yet, some features of this unique phenomenon remain poorly understood; prime among these is the connection between…

The balance between stability and plasticity remains a fundamental challenge in pretrained model-based incremental object detection (PTMIOD). While existing PTMIOD methods demonstrate strong performance on in-domain tasks aligned with…

Trajectory prediction has garnered widespread attention in different fields, such as autonomous driving and robotic navigation. However, due to the significant variations in trajectory patterns across different scenarios, models trained in…

An image-based deep learning framework is developed in this paper to predict damage and failure in microstructure-dependent composite materials. The work is motivated by the complexity and computational cost of high-fidelity simulations of…

Artificial intelligence and machine learning have shown great promise in their ability to accelerate novel materials discovery. As researchers and domain scientists seek to unify and consolidate chemical knowledge, the case for models with…

Plastic anisotropy in metals remains challenging to model. This is partly because conventional phenomenological yield criteria struggle to combine a highly descriptive, flexible representation with constraints, such as convexity, dictated…

Scientific modeling faces a tradeoff between the interpretability of mechanistic theory and the predictive power of machine learning. While existing hybrid approaches have made progress by incorporating domain knowledge into machine…

This paper addresses the challenge of overfitting in the learning of dynamical systems by introducing a novel approach for the generation of synthetic data, aimed at enhancing model generalization and robustness in scenarios characterized…

Foundation models have recently gained attention within the field of machine learning thanks to its efficiency in broad data processing. While researchers had attempted to extend this success to time series models, the main challenge is…

Learning from positive and unlabeled (PU) data is an important problem in various applications. Most of the recent approaches for PU classification assume that the class-prior (the ratio of positive samples) in the training unlabeled…

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…

Machine-learning methods are nowadays of common use in the field of material science. For example, they can aid in optimizing the physicochemical properties of new materials, or help in the characterization of highly complex chemical…

Recent advances in deep learning have driven rapid progress in time series forecasting, yet many state-of-the-art models continue to struggle with robust performance in real-world applications, even when they achieve strong results on…