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Polymers are diverse and versatile materials that have met a wide range of material application demands. They come in several flavors and architectures, e.g., homopolymers, copolymers, polymer blends, and polymers with additives. Searching…

Process optimization in chemical engineering may be hindered by the limited availability of reliable thermodynamic data for fluid mixtures. Remarkable progress is being made in predicting thermodynamic mixture properties by machine learning…

We use machine learning (ML) to infer stress and plastic flow rules using data from repre- sentative polycrystalline simulations. In particular, we use so-called deep (multilayer) neural networks (NN) to represent the two response…

Understanding and predicting the glassy dynamics of polymers remain fundamental challenges in soft matter physics. While the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory has been successful in describing relaxation…

Transformer-based large language models have remarkable potential to accelerate design optimization for applications such as drug development and materials discovery. Self-supervised pretraining of transformer models requires large-scale…

When dense granular gases are continuously excited under microgravity conditions, spatial inhomogeneities of the particle number density can emerge. A significant share of particles may collect in strongly overpopulated regions, called…

Deep learning models are gaining popularity and potency in predicting polymer properties. These models can be built using pre-existing data and are useful for the rapid prediction of polymer properties. However, the performance of a deep…

The development by machine learning of models predicting materials' properties usually requires the use of a large number of consistent data for training. However, quality experimental datasets are not always available or self-consistent.…

Chemical representations derived from deep learning are emerging as a powerful tool in areas such as drug discovery and materials innovation. Currently, this methodology has three major limitations - the cost of representation generation,…

Currently, machine learning (ML) methods are widely used to process the results of physical experiments. In some cases, due to the limited amount of experimental data, ML-models can be pre-trained on synthetic data simulated based on the…

Trustworthy environment perception is the fundamental basis for the safe deployment of automated agents such as self-driving vehicles or intelligent robots. The problem remains that such trust is notoriously difficult to guarantee in the…

Contemporary large language models (LLMs), such as GPT-4 and Llama, have harnessed extensive computational power and diverse text corpora to achieve remarkable proficiency in interpreting and generating domain-specific content, including…

Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials science. Yet, the raw outputs of the simulations, such as the…

This thesis demonstrate the efficacy of designing and developing machine learning (ML) algorithms to selected use cases that encompass many of the outstanding challenges in the field of experimental high energy physics. Although simple…

With the advent of deep learning, many dense prediction tasks, i.e. tasks that produce pixel-level predictions, have seen significant performance improvements. The typical approach is to learn these tasks in isolation, that is, a separate…

Developing effective multimodal data fusion strategies has become increasingly essential for improving the predictive power of statistical machine learning methods across a wide range of applications, from autonomous driving to medical…

Achieving desired mechanical properties in additive manufacturing requires many experiments and a well-defined design framework becomes crucial in reducing trials and conserving resources. Here, we propose a methodology embracing the…

While the uptake of data-driven approaches for materials science and chemistry is at an exciting, early stage, to realise the true potential of machine learning models for successful scientific discovery, they must have qualities beyond…

Choosing a suitable deep learning architecture for multimodal data fusion is a challenging task, as it requires the effective integration and processing of diverse data types, each with distinct structures and characteristics. In this…

The success of the Materials Genome Initiative has led to opportunities for data-driven approaches for materials discovery. The recent development of Polymer Genome (PG), which is a machine learning (ML) based data-driven informatics…