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As the number of novel data-driven approaches to material science continues to grow, it is crucial to perform consistent quality, reliability and applicability assessments of model performance. In this paper, we benchmark the Materials…

Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward problem: given reactants and reagents, predict the products. Similar to other work, we…

Uncertainty quantification is an important part of many performance critical applications. This paper provides a simple alternative to existing approaches such as ensemble learning and bayesian neural networks. By directly modeling the loss…

Molecular machine learning has been maturing rapidly over the last few years. Improved methods and the presence of larger datasets have enabled machine learning algorithms to make increasingly accurate predictions about molecular…

With the widespread success of deep neural networks in science and technology, it is becoming increasingly important to quantify the uncertainty of the predictions produced by deep learning. In this paper, we introduce a new method that…

Standard deep learning methods, such as Ensemble Models, Bayesian Neural Networks and Quantile Regression Models provide estimates to prediction uncertainties for data-driven deep learning models. However, they can be limited in their…

In high-speed flow past a normal shock, the fluid temperature rises rapidly triggering downstream chemical dissociation reactions. The chemical changes lead to appreciable changes in fluid properties, and these coupled multiphysics and the…

While machine learning (ML) models have been able to achieve unprecedented accuracies across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a test set alone is not a guarantee for robust chemical modeling…

Precise estimation of uncertainty in predictions for AI systems is a critical factor in ensuring trust and safety. Deep neural networks trained with a conventional method are prone to over-confident predictions. In contrast to Bayesian…

The next great leap toward improving treatment of cancer with radiation will require the combined use of online adaptive and magnetic resonance guided radiation therapy techniques with automatic X-ray beam orientation selection.…

Neural networks (NNs) can achieved high performance in various fields such as computer vision, and natural language processing. However, deploying NNs in resource-constrained safety-critical systems has challenges due to uncertainty in the…

Uncertainty quantification (UQ) provides a resource-efficient solution for on-device monitoring of tinyML models deployed without access to true labels. However, existing UQ methods impose significant memory and compute demands, making them…

Discovering molecules with desirable molecular properties, including ADMET profiles, is of great importance in drug discovery. Existing approaches typically employ deep learning models, such as Graph Neural Networks (GNNs) and Transformers,…

Uncertainty quantification (UQ) is crucial for deploying machine learning models in high-stakes applications, where overconfident predictions can lead to serious consequences. An effective UQ method must balance computational efficiency…

Deep neural networks lack interpretability and tend to be overconfident, which poses a serious problem in safety-critical applications like autonomous driving, medical imaging, or machine vision tasks with high demands on reliability.…

High-fidelity computational simulations and physical experiments of hypersonic flows are resource intensive. Training scientific machine learning (SciML) models on limited high-fidelity data offers one approach to rapidly predict behaviors…

Recent advances in deep learning have shown that uncertainty estimation is becoming increasingly important in applications such as medical imaging, natural language processing, and autonomous systems. However, accurately quantifying…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…

Accurate and efficient simulation of infrared (IR) and Raman spectra is essential for molecular identification and structural analysis. Traditional quantum chemistry methods based on the harmonic approximation neglect anharmonicity and…

Neural networks (NNs) are currently changing the computational paradigm on how to combine data with mathematical laws in physics and engineering in a profound way, tackling challenging inverse and ill-posed problems not solvable with…