Related papers: MaxwellLink: A unified framework for self-consiste…
The explosive growth of multimodal data has driven the rapid development of multimodal entity linking (MEL) models. However, existing studies have not systematically investigated the impact of visual adversarial attacks on MEL models. We…
Inversions of airborne EM data are often an iterative process, not only requiring that the researcher be able to explore the impact of changing components such as the choice of regularization functional or model parameterization, but also…
Simulations are vital for understanding and predicting the evolution of complex molecular systems. However, despite advances in algorithms and special purpose hardware, accessing the timescales necessary to capture the structural evolution…
Multi-objective discrete optimization problems, such as molecular design, pose significant challenges due to their vast and unstructured combinatorial spaces. Traditional evolutionary algorithms often get trapped in local optima, while…
Multimodal large language models (MLLMs) have achieved remarkable progress on various vision-language tasks, yet their visual perception remains limited. Humans, in comparison, perceive complex scenes efficiently by dynamically scanning and…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying atomic structure evolution, structural deformation, phase transitions, recrystallization as well as electron emission…
QwaveMPS is an open-source Python library for simulating one-dimensional quantum many-body waveguide systems using matrix product states (MPS). It provides a user-friendly interface for constructing, evolving, and analyzing quantum states…
Predictive simulations and experimental design involving extreme aero-chemo-thermo-mechanical regimes require high-fidelity material representation across diverse physical states. However, data for metals, polymers, and propellants,…
Recent advances in large language models (LLMs) have shown impressive performance in mathematical reasoning and code generation. However, LLMs still struggle in the simulation domain, particularly in generating Simulink models, which are…
Despite recent progress, Biomedical Entity Linking (BEL) with large language models (LLMs) remains computationally inefficient and challenging to deploy in practical settings. In this work, we demonstrate that instruction-tuning of…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of…
Dispersion-free ultra-high order FFT-based Maxwell solvers have recently proven to be paramount to a large range of applications, including the high-fidelity modeling of high-intensity laser-matter interactions with Particle-In-Cell (PIC)…
Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…
An efficient parallelization approach to simulate optical properties of ensembles of quantum emitters in realistic electromagnetic environments is considered. It relies on balancing computing load of utilized processors and is built into…
Multi-table entity matching (MEM) addresses the limitations of dual-table approaches by enabling simultaneous identification of equivalent entities across multiple data sources without unique identifiers. However, existing methods relying…
In recent years there have been tremendous advances in the theoretical understanding of boundary integral equations for Maxwell problems. In particular, stable dual pairing of discretisation spaces have been developed that allow robust…
There has been significant progress in open-source text-only translation large language models (LLMs) with better language coverage and quality. However, these models can be only used in cascaded pipelines for speech translation (ST),…
The elastic network (EN) is a prime model that describes the long-time dynamics of biomolecules. However, the use of harmonic potentials renders this model insufficient for studying large conformational changes of proteins (e.g. stretching…
Linking (aligning) biomedical concepts across diverse data sources enables various integrative analyses, but it is challenging due to the discrepancies in concept naming conventions. Various strategies have been developed to overcome this…