相关论文: A screened automated structural search with semiem…
Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural…
Graph transformation systems have the potential to be realistic models of chemistry, provided a comprehensive collection of reaction rules can be extracted from the body of chemical knowledge. A first key step for rule learning is the…
Computational protein structure determination involves optimization in a problem space much too large to exhaustively search. Existing approaches include optimization algorithms such as gradient descent and simulated annealing, but these…
A common task is the determination of system parameters from spectroscopy, where one compares the experimental spectrum with calculated spectra, that depend on the desired parameters. Here we discuss an approach based on a machine learning…
An important linear algebra routine, GEneral Matrix Multiplication (GEMM), is a fundamental operator in deep learning. Compilers need to translate these routines into low-level code optimized for specific hardware. Compiler-level…
Interactive segmentation is a promising strategy for building robust, generalisable algorithms for volumetric medical image segmentation. However, inconsistent and clinically unrealistic evaluation hinders fair comparison and misrepresents…
Most of the research in content-based image retrieval (CBIR) focus on developing robust feature representations that can effectively retrieve instances from a database of images that are visually similar to a query. However, the retrieved…
Optical Chemical Structure Recognition (OCSR) is critical for converting 2D molecular diagrams from printed literature into machine-readable formats. While Vision-Language Models have shown promise in end-to-end OCR tasks, their direct…
In this paper, we develop an iterative scheme to construct multiscale basis functions within the framework of the Constraint Energy Minimizing Generalized Multiscale Finite Element Method (CEM-GMsFEM) for the mixed formulation. The…
Standard Operating Procedures (SOPs) are essential for ensuring operational safety and consistency in industrial environments. However, retrieving and following these procedures presents unique challenges, such as rigid proprietary…
The structure of proteins is essential for its function. The determination of protein structures is possible by experimental or predicted by computational methods, but also a combination of both approaches is possible. Here, first an…
A nonlinear MPC framework is presented that is suitable for dynamical systems with sampling times in the (sub)millisecond range and that allows for an efficient implementation on embedded hardware. The algorithm is based on an augmented…
Thin-film solar cells are predominately designed similar to a stacked structure. Optimizing the layer thicknesses in this stack structure is crucial to extract the best efficiency of the solar cell. The commonplace method used in…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
Inspection planning, the task of planning motions that allow a robot to inspect a set of points of interest, has applications in domains such as industrial, field, and medical robotics. Inspection planning can be computationally…
Programmers currently enjoy access to a very high number of code repositories and libraries of ever increasing size. The ensuing potential for reuse is however hampered by the fact that searching within all this code becomes an increasingly…
Identifying reliable synthesis pathways in materials chemistry is a complex task, particularly in polymer science, due to the intricate and often non-unique nomenclature of macromolecules. To address this challenge, we propose an agent…
Composed Image Retrieval (CIR) aims to retrieve a target image based on a query composed of a reference image, and a relative caption that specifies the desired modification. Despite the rapid development of CIR models, their performance is…
The Invariant Refinement Method for Self Adaptation (IRM-SA) is a design method targeting development of smart Cyber-Physical Systems (sCPS). It allows for a systematic translation of the system requirements into the system architecture…
We discuss semiempirical approaches and parametric methods developed for modeling molecular vibronic spectra. These methods, together with databases of molecular fragments, have proved efficient and flexible for solving various problems…