相关论文: WhereWulff: A semi-autonomous workflow for systema…
Mechanical and thermodynamic properties, including the influence of crystal defects, are critical for evaluating materials in engineering applications. Molecular dynamics simulations provide valuable insight into these mechanisms at the…
High-energy physics experiments rely heavily on precise measurements of energy and momentum, yet face significant challenges due to detector limitations, calibration errors, and the intrinsic nature of particle interactions. Traditional…
Optical flow estimation is a fundamental and long-standing visual task. In this work, we present a novel method, dubbed HMAFlow, to improve optical flow estimation in challenging scenes, particularly those involving small objects. The…
A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…
We describe an approach to task-oriented dialogue in which dialogue state is represented as a dataflow graph. A dialogue agent maps each user utterance to a program that extends this graph. Programs include metacomputation operators for…
Tailored Pt nanoparticle catalysts are promising candidates to accelerate the oxygen reduction reaction (ORR) in fuel cells. However, the search for active nanoparticle catalysts is hindered by laborious effort of experimental synthesis and…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
Embedding LLM-driven agents into environmental FAIR data management is compelling - they can externalize operational knowledge and scale curation across heterogeneous data and evolving conventions. However, replacing deterministic…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction…
Attention mechanisms, primarily designed to capture pairwise correlations between words, have become the backbone of machine learning, expanding beyond natural language processing into other domains. This growth in adaptation comes at the…
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting…
We consider the load-balancing design for forwarding incoming flows to access points (APs) in high-density wireless networks with both channel fading and flow-level dynamics, where each incoming flow has a certain amount of service demand…
$\textit{A priori}$ prediction of phase stability of materials is a challenging practice, requiring knowledge of all energetically-competing structures at formation conditions. Large materials repositories $\unicode{x2014}$ housing…
The DC Optimal Power Flow (DC-OPF) problem is fundamental to power system operations, requiring rapid solutions for real-time grid management. While traditional optimization solvers provide optimal solutions, their computational cost…
The oxygen vacancy formation energy ($\Delta E_{vf}$) governs defect dynamics and is a useful metric to perform materials selection for a variety of applications. However, density functional theory (DFT) calculations of $\Delta E_{vf}$ come…
Accurate emulation of multi-scale physical systems governed by PDEs demands models that remain stable over long autoregressive rollouts while preserving fine-scale structures. Deterministic emulators produce overly-smoothed predictions,…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
Human action-reaction synthesis, a fundamental challenge in modeling causal human interactions, plays a critical role in applications ranging from virtual reality to social robotics. While diffusion-based models have demonstrated promising…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…