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A fundamental challenge in physics-informed machine learning (PIML) is the design of robust PIML methods for out-of-distribution (OOD) forecasting tasks. These OOD tasks require learning-to-learn from observations of the same (ODE)…

Machine learning has become a promising approach for molecular modeling. Positional quantities, such as interatomic distances and bond angles, play a crucial role in molecule physics. The existing works rely on careful manual design of…

In the field of computer vision, fine-tuning pre-trained models has become a prevalent strategy for out-of-distribution (OOD) generalization tasks. Different from most prior work that has focused on advancing learning algorithms, we…

Deep learning (DL) is one of the fastest growing topics in materials data science, with rapidly emerging applications spanning atomistic, image-based, spectral, and textual data modalities. DL allows analysis of unstructured data and…

Several studies have compared the in-distribution (ID) and out-of-distribution (OOD) performance of models in computer vision and NLP. They report a frequent positive correlation and some surprisingly never even observe an inverse…

Modern neural network architectures have shown remarkable success in several large-scale classification and prediction tasks. Part of the success of these architectures is their flexibility to transform the data from the raw input…

Data-driven approaches such as deep learning can result in predictive models for material properties with exceptional accuracy and efficiency. However, in many applications, data is sparse, severely limiting their accuracy and…

Data-driven molecular discovery leverages artificial intelligence/machine learning (AI/ML) and generative modeling to filter and design novel molecules. Discovering novel molecules requires accurate out-of-distribution (OOD) predictions,…

Deep Learning models possess two key traits that, in combination, make their use in the real world a risky prospect. One, they do not typically generalize well outside of the distribution for which they were trained, and two, they tend to…

Video representation learning has recently attracted attention in computer vision due to its applications for activity and scene forecasting or vision-based planning and control. Video prediction models often learn a latent representation…

Modeling complex physical dynamics is a fundamental task in science and engineering. Traditional physics-based models are sample efficient, and interpretable but often rely on rigid assumptions. Furthermore, direct numerical approximation…

The ability to generalize out-of-domain (OOD) is an important goal for deep neural network development, and researchers have proposed many high-performing OOD generalization methods from various foundations. While many OOD algorithms…

Deep learning models are yielding increasingly better performances thanks to multiple factors. To be successful, model may have large number of parameters or complex architectures and be trained on large dataset. This leads to large…

Density functional theory and its optimization algorithm are the main methods to calculate the properties in the field of materials. Although the calculation results are accurate, it costs a lot of time and money. In order to alleviate this…

Out-of-distribution (OOD) detection is crucial when deploying deep neural networks in the real world to ensure the reliability and safety of their applications. One main challenge in OOD detection is that neural network models often produce…

Soft labeling becomes a common output regularization for generalization and model compression of deep neural networks. However, the effect of soft labeling on out-of-distribution (OOD) detection, which is an important topic of machine…

Predicting brain activity in response to naturalistic, multimodal stimuli is a key challenge in computational neuroscience. While encoding models are becoming more powerful, their ability to generalize to truly novel contexts remains a…

Deep learning methods have been considered promising for accelerating molecular screening in drug discovery and material design. Due to the limited availability of labelled data, various self-supervised molecular pre-training methods have…

Feature shaping refers to a family of methods that exhibit state-of-the-art performance for out-of-distribution (OOD) detection. These approaches manipulate the feature representation, typically from the penultimate layer of a pre-trained…

The availability of reliable, high-resolution climate and weather data is important to inform long-term decisions on climate adaptation and mitigation and to guide rapid responses to extreme events. Forecasting models are limited by…