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Showing 107748 results for "molecular"
AI & Data Science Preprint PDF DOI

MoCapAnything V2: End-to-End Motion Capture for Arbitrary Skeletons

Kehong Gong, Zhengyu Wen, Dao Thien Phong, Mingxi Xu, Weixia He, Qi Wang, Ning Zhang, Zhengyu Li, Guanli Hou, Dongze Lian, Xiaoyu He, Mingyuan Zhang, Hanwang Zhang · 2026

Recent methods for arbitrary-skeleton motion capture from monocular video follow a factorized pipeline, where a Video-to-Pose network predicts joint positions and an analytical inverse-kinematics (IK)…

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Engineering Preprint PDF DOI

FreeOcc: Training-Free Embodied Open-Vocabulary Occupancy Prediction

Zeyu Jiang, Changqing Zhou, Xingxing Zuo, Changhao Chen · 2026

Existing learning-based occupancy prediction methods rely on large-scale 3D annotations and generalize poorly across environments. We present FreeOcc, a training-free framework for open-vocabulary occ…

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Physics Preprint PDF DOI

Machine Learning and Molecular Simulations Reveal Mechanisms of ZIFs Polymorph Selection

Emilio Mendez, Rocio Semino · 2026

Zn(imidazolate)$_2$ metal-organic frameworks (MOFs) exhibit a remarkable degree of polymorphism. Because of their promising industrial applications, many research groups have investigated phase transi…

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Physics Preprint PDF DOI

Bound states of solitons in fiber lasers

Yudong Cui, Tianchang Lu, Yusheng Zhang, Dong Mao, Boris A. Malomed · 2026

This article presents a systematic review of theoretical and experimental findings for bound states of two and several dissipative solitons in fiber lasers. The theoretical basis underlying the format…

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Computer Science Preprint PDF DOI

Exploring Sparse Matrix Multiplication Kernels on the Cerebras CS-3

Milan Shah, Sheng Di, Michela Becchi · 2026

In recent years, novel AI accelerators have emerged as promising alternatives to GPU for AI model training and inference tasks. One such accelerator, the Cerebras CS-3, achieves strong performance on …

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Biology & Life Sciences Preprint PDF DOI

Complex Effects of Salt on Small-Angle X-ray Scattering of BSA Originate From the Interplay of Ions and Hydration Water

Anshika Dhiman, Sanbo Qin, Huan-Xiang Zhou · 2026

Salts are an integral part of the environment for living systems and, therefore, understanding their effects on proteins and other biomolecules is of fundamental interest. Small-angle X-ray scattering…

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Physics Preprint PDF DOI

Fragment-Constrained Charge Equilibration for Charge-Aware Machine Learning Potentials at Electrochemical Interfaces

Akhil Reddy Peeketi, Blas P Uberuaga, Travis E Jones · 2026

Predictive simulation of electrochemical interfaces requires atomistic models that capture reactive bond rearrangements, long-range electrostatics, and charge distributions reflecting the electronic d…

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AI & Data Science Preprint PDF DOI

Hyper-Dimensional Fingerprints as Molecular Representations

Jonas Teufel, Luca Torresi, Andre Eberhard, Pascal Friederich · 2026

Computational molecular representations underpin virtual screening, property prediction, and materials discovery. Conventional fingerprints are efficient and deterministic but lose structural informat…

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Physics Preprint PDF DOI

Universal Nano-Bead Emitter Inks for Programmable Nanometric Fluorescent Architectures

Ilya Olevsko, Maria Shehadeh, Dmytro Ohorodniichuk, Leonid Weisman, Rotem Golan, Martin Oheim, Gerardo Byk, Adi Salomon · 2026

Fabricating brightly fluorescent layers with nanometric thickness and digitally controlled lateral structuration remains a challenge for next-generation photonic devices, optical calibration standards…

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Physics Preprint PDF DOI

Cahn-Hilliard Phase Field modelling captures nanoscale contact line dynamics on high-friction surfaces

Michele Pellegrino, Parvathy K. Kannan, Gustav Amberg, Shervin Bagheri, Outi Tammisola, Berk Hess · 2026

Incorporating molecular-scale effects in the description of contact line motion is essential for accurately capturing all sources of energy dissipation in wetting dynamics. This holds particularly tru…

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Physics Preprint PDF DOI

VibroML: an automated toolkit for high-throughput vibrational analysis and dynamic instability remediation of crystalline materials using machine-learned potentials

Rogerio Almeida Gouvea, Gian-Marco Rignanese · 2026

While machine-learned interatomic potentials (MLIPs) accelerate phonon dispersion calculations, merely identifying dynamical instabilities in computationally predicted materials is insufficient; autom…

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AI & Data Science Preprint PDF DOI

Generative structure search for efficient and diverse discovery of molecular and crystal structures

Yifang Qin, Yu Shi, Junfu Tan, Chang Liu, Ming Zhang, Ziheng Lu · 2026

Predicting stable and metastable structures is central to molecular and materials discovery, but remains limited by the cost of searching high-dimensional energy landscapes. Deep generative models off…

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Physics Preprint PDF DOI

Long-range states in collisions of ultracold molecules

James F. E. Croft, Brian K. Kendrick, Jeremy M. Hutson · 2026

We use coupled-channel calculations to explore the nature of near-threshold bound states in a simplified model of Rb+KRb. This is a prototype for systems with very strong coupling at short range and c…

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Physics Preprint PDF DOI

Diffuse Gamma-ray Emission Around 4FGL J1626.0-4917

Ziwei Ou, Jie Wang · 2026

Extended gamma-ray sources provide significant information about particle propagation. 4FGL J1626.0-4917 was labeled as an unassociated source in 4FGL catalog without known counterparts at other wavel…

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Physics Preprint PDF DOI

Dense cores and filaments in M16: Enhanced formation efficiency in the stellar feedback-driven shell

Nageen Pervaiz, Guo-Yin Zhang, Alexander Men'shchikov, Jin-Zeng Li · 2026

We present a comprehensive analysis of dense cores and filamentary structures in the M16 Eagle Nebula using high-resolution ($11.7^{\prime\prime}$) surface density and temperature maps derived from \t…

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Physics Preprint PDF DOI

Galilean boost invariance does not survive the trace: symmetry breaking in open quantum systems

Leonardo F. Calderon, Esteban Marulanda, Santiago Morales, Leonardo A. Pachon · 2026

Tracing out a Galilean-invariant Caldeira-Leggett environment breaks Galilean boost covariance of the reduced dynamics, while spatial translations and rotations survive intact. An operator-level analy…

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Chemistry Preprint PDF DOI

Relativistic Exact-Two-Component Core-Valence-Separated Algebraic Diagrammatic Construction Theory For Near L-edge X-ray Absorption Spectra

Somesh Chamoli, Sudipta Chakraborty, Xubo Wang, Achintya Kumar Dutta · 2026

We present an efficient implementation of the second-order two-component relativistic core-valence-separated algebraic diagrammatic construction method (CVS-ADC(2)) for core-excitation calculations. T…

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Physics Preprint PDF DOI

Kolmogorov-Sinai entropies identify optimal observables for prediction and dynamics reconstruction in chaotic systems

Maximilian Topel · 2026

Choosing the optimal observable to model dynamical systems for which we do not know the driving equations is nearly always an ad hoc art. Takens' Delay Embedding Theorem guarantees a diffeomorphism be…

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Physics Preprint PDF DOI

Ultrafast Sliding Ferroelectric Switching in Bilayer Hexagonal Boron Nitride Revealed by Deep Learning Molecular Dynamics

Yinan Wang, Poyen Chen, Teruyasu Mizoguchi · 2026

Sliding ferroelectricity in bilayer hexagonal boron nitride (h-BN) offers compelling prospects for next-generation non-volatile memory, yet the atomistic dynamics of electric-field-driven polarization…

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Physics Preprint PDF DOI

Multiresonant Membrane Metasurfaces for Multifunctional Fingerprint Recognition and Real-time Biochemical Tracking

Quanlong Yang, Yapeng Dou, Dongyang Wang, Yihua Zhong, Fei Li, Jiajun He, Ying Zhang, Quan Xu, Junliang Yang, Ilya Shadrivov, Jiaguang Han, Yuri Kivshar · 2026

Label-free identification and real-time tracking of biochemical substances became critical for molecular diagnostics and chemical analysis, yet conventional resonant terahertz metasurface sensing reli…

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