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Data scarcity, bias, and experimental noise are all frequently encountered problems in the application of deep learning to chemical and material science disciplines. Transfer learning has proven effective in compensating for the lack in…

Data-driven soft sensors help in process operations by providing real-time estimates of otherwise hard- to-measure process quantities, e.g., viscosities or product concentrations. Currently, soft sensors need to be developed individually…

Determining atomic structure from spectroscopic data is central to materials science but remains restricted to a limited set of techniques and material classes, largely due to the computational cost and complexity of structural refinement.…

We investigate the capabilities of transfer learning in the area of structural health monitoring. In particular, we are interested in damage detection for concrete structures. Typical image datasets for such problems are relatively small,…

Droplet-based microfluidic devices have substantial promise as cost-effective alternatives to current assessment tools in biological research. Moreover, machine learning models that leverage tabular data, including input design parameters…

Deep learning promises performant anomaly detection on time-variant datasets, but greatly suffers from low availability of suitable training datasets and frequently changing tasks. Deep transfer learning offers mitigation by letting…

Deep learning has revolutionized many industries by enabling models to automatically learn complex patterns from raw data, reducing dependence on manual feature engineering. However, deep learning algorithms are sensitive to input data, and…

We introduce the elEmBERT model for chemical classification tasks. It is based on deep learning techniques, such as a multilayer encoder architecture. We demonstrate the opportunities offered by our approach on sets of organic, inorganic…

Accurately predicting adsorption properties in nanoporous materials using Deep Learning models remains a challenging task. This challenge becomes even more pronounced when attempting to generalize to structures that were not part of the…

Deep learning based object detectors are commonly deployed on mobile devices to solve a variety of tasks. For maximum accuracy, each detector is usually trained to solve one single specific task, and comes with a completely independent set…

Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…

First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…

Recent work has proven that training large language models with self-supervised tasks and fine-tuning these models to complete new tasks in a transfer learning setting is a powerful idea, enabling the creation of models with many…

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…

Atomistic machine learning (ML) is a powerful tool for accurate and efficient investigation of material behavior at the atomic scale. While such models have been constructed within Cartesian space to harness geometric information and…

Despite the rapid and significant advancements in deep learning for Quantitative Structure-Activity Relationship (QSAR) models, the challenge of learning robust molecular representations that effectively generalize in real-world scenarios…

Machine Learning facilitates building a large variety of models, starting from elementary linear regression models to very complex neural networks. Neural networks are currently limited by the size of data provided and the huge…

The focus in machine learning has branched beyond training classifiers on a single task to investigating how previously acquired knowledge in a source domain can be leveraged to facilitate learning in a related target domain, known as…

Network-structured data becomes ubiquitous in daily life and is growing at a rapid pace. It presents great challenges to feature engineering due to the high non-linearity and sparsity of the data. The local and global structure of the…

Recent advancements in deep learning have brought significant improvements to plant disease recognition. However, achieving satisfactory performance often requires high-quality training datasets, which are challenging and expensive to…