Research
Research
Research
Research
4,870+ open-access research outputs.
Every document format in existence was designed for a human reader moving linearly through text. Autonomous LLM agents do not read - they retrieve. This fundamental mismatch forces agents to inject en…
We present a unifying Nearly Asymptotically Invariant Manifold (NAIM) framework for understanding Nesterovs Accelerated Gradient (NAG) method. By lifting the first-order gradient flow into a second-or…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transfer…
Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation protoco…
In the theory of open quantum systems, spectral densities are key quantities for modeling the dynamics and spectroscopic properties of the system under investigation. In the case of light-harvesting c…
We report the electrochemical investigation and study the diffusion kinetics of boron doped Na$_{0.66}$Mn$_{0.8}$Fe$_{0.2}$O$_{2}$ (B-NMFO) cathode materials for sodium-ion batteries. Notably, the B-N…
Material properties are fundamentally dictated by multiscale phenomena, which often reach mesoscale in size. The {\mu}m mesoscale is also the size which can be observed directly under an optical micro…
We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simul…
LLM agents increasingly rely on reusable skills, capability packages that combine instructions, control flow, constraints, and tool calls. In most current agent systems, however, skills are still repr…
Multiobjective optimization remains challenging for many scientific and engineering problems due to the need to balance convergence, diversity, and computational efficiency across high-dimensional obj…
We present molecular dynamics simulations of shallow Al implantation in 4H-SiC to clarify how implantation temperature and dose control defect evolution and dopant activation during early annealing. U…
The capabilities of AI-assisted coding are progressing at breakneck speed. Chat-based vibe coding has evolved into fully fledged AI-assisted, agentic software development using agent scaffolds where t…
Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However,…
Neural network potentials (NNPs) are rapidly changing the landscape of state-of-the-art molecular dynamics (MD) simulations. To make full use of this development, the community needs flexible, easy-to…
GAN-based facial attribute editing is widely used in virtual avatars and social media but often suffers from attribute entanglement, where modifying one face attribute unintentionally alters others. W…
As an emerging magnetic phase, altermagnets (AMs) with collinear compensated magnetism in real space and alternating spin splitting in the band structure have attracted widespread attention. Here, bas…
Although electrolyte density measurements have been reported for over a century, employing them to obtain accurate partial molar volume (PMV) profiles as a function of salt concentration has remained …
Stepped-wedge cluster randomized trials (SW-CRTs) evaluate interventions rolled out across clusters over time. Standard analyses typically use immediate-treatment (IT) models, which assume effects beg…
We study a list-constrained extension of modular equation deletion over powers of two, called Coset-List Min-2-Lin$^{\pm}$ over $\mathbb{Z}/2^d\mathbb{Z}$. Each variable is restricted to a dyadic cose…
Molecular dynamics (MD) simulation is a powerful tool for studying biomolecular structural changes, molecular recognition, transmembrane transport, and functional mechanisms. However, its practical bo…
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