Related papers: Deep Learning and Crystal Plasticity: A Preconditi…

In recent years, graph neural network (GNN) based approaches have emerged as a powerful technique to encode complex topological structure of crystal materials in an enriched representation space. These models are often supervised in nature…

In recent years, the removal of motion blur in photographs has seen impressive progress in the hands of deep learning-based methods, trained to map directly from blurry to sharp images. For this reason, approaches that explicitly use a…

Data preparation, i.e. the process of transforming raw data into a format that can be used for training effective machine learning models, is a tedious and time-consuming task. For image data, preprocessing typically involves a sequence of…

In addressing the challenge of Crystal Structure Prediction (CSP), symmetry-aware deep learning models, particularly diffusion models, have been extensively studied, which treat CSP as a conditional generation task. However, ensuring…

The generation of protein crystals is necessary for the study of protein molecular function and structure. This is done empirically by processing large numbers of crystallization trials and inspecting them regularly in search of those with…

We present a deep transformation model for probabilistic regression. Deep learning is known for outstandingly accurate predictions on complex data but in regression tasks, it is predominantly used to just predict a single number. This…

Powder X-ray diffraction (PXRD) is a prevalent technique in materials characterization. While the analysis of PXRD often requires extensive human manual intervention, and most automated method only achieved at coarse-grained level. The more…

Purpose: In surgical navigation, pre-operative organ models are presented to surgeons during the intervention to help them in efficiently finding their target. In the case of soft tissue, these models need to be deformed and adapted to the…

Imaging inverse problems are commonly addressed by minimizing measurement consistency and signal prior terms. While huge attention has been paid to developing high-performance priors, even the most advanced signal prior may lose its…

Language models have demonstrated remarkable performance in solving reasoning tasks; however, even the strongest models still occasionally make reasoning mistakes. Recently, there has been active research aimed at improving reasoning…

Four-dimensional scanning transmission electron microscopy (4D-STEM) provides rich, atomic-scale insights into materials structures. However, extracting specific physical properties - such as polarization directions essential for…

Most machine learning techniques are based upon statistical learning theory, often simplified for the sake of computing speed. This paper is focused on the uncertainty aspect of mathematical modeling in machine learning. Regression analysis…

Modeling and manufacturing of personalized cranial implants are important research areas that may decrease the waiting time for patients suffering from cranial damage. The modeling of personalized implants may be partially automated by the…

Pretraining large language models effectively requires strategic data selection, blending and ordering. However, key details about data mixtures especially their scalability to longer token horizons and larger model sizes remain…

Neural prediction offers a promising approach to forecasting the individual variability of neurocognitive functions and disorders and providing prognostic indicators for personalized invention. However, it is challenging to translate neural…

Crystal structure prediction algorithms have become powerful tools for materials discovery in recent years, however, they are usually limited to relatively small systems. The main challenge is that the number of local minima grows…

The association of scanning transmission electron microscopy (STEM) and the detection of a diffraction pattern at each probe position (so-called 4D-STEM) represents one of the most promising approaches to analyze structural properties of…

We demonstrate a machine learning based approach which can learn the time-dependent electronic excitation dynamics of small molecules subjected to ion irradiation. Ensembles of recurrent neural networks are trained on data generated by…

Polarization of the mammalian embryo at the right developmental time is critical for its development to term and would be valuable in assessing the potential of human embryos. However, tracking polarization requires invasive fluorescence…

Foundation models in healthcare have largely adopted self supervised pretraining objectives inherited from natural language processing and computer vision, emphasizing reconstruction and large scale representation learning prior to…