Nonadiabatic force matching for alchemical free-energy estimation

Kavli Affiliate: David T. Limmer | First 5 Authors: Jorge L. Rosa-Raíces, Jorge L. Rosa-Raíces, , , | Summary: We propose a method to compute free energies from nonadiabatic alchemical transformations using diffusion-denoising generative models. The method, nonadiabatic force matching, hinges on estimating — rather than minimizing — the dissipation along an alchemical transition as […]


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Nonadiabatic force matching for alchemical free-energy estimation

Kavli Affiliate: David T. Limmer | First 5 Authors: Jorge L. Rosa-Raíces, Jorge L. Rosa-Raíces, , , | Summary: We propose a method to compute free-energy differences from nonadiabatic alchemical transformations using flow-based generative models. The method, nonadiabatic force matching, hinges on estimating the dissipation along an alchemical switching process in terms of a nonadiabatic […]


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Robust Live Streaming over LEO Satellite Constellations: Measurement, Analysis, and Handover-Aware Adaptation

Kavli Affiliate: Feng Wang | First 5 Authors: Hao Fang, Hao Fang, , , | Summary: Live streaming has experienced significant growth recently. Yet this rise in popularity contrasts with the reality that a substantial segment of the global population still lacks Internet access. The emergence of Low Earth orbit Satellite Networks (LSNs), such as […]


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From AI for Science to Agentic Science: A Survey on Autonomous Scientific Discovery

Kavli Affiliate: Xiang Zhang | First 5 Authors: Jiaqi Wei, Jiaqi Wei, , , | Summary: Artificial intelligence (AI) is reshaping scientific discovery, evolving from specialized computational tools into autonomous research partners. We position Agentic Science as a pivotal stage within the broader AI for Science paradigm, where AI systems progress from partial assistance to […]


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Creative4U: MLLMs-based Advertising Creative Image Selector with Comparative Reasoning

Kavli Affiliate: Xiang Zhang | First 5 Authors: Yukang Lin, Yukang Lin, , , | Summary: Creative image in advertising is the heart and soul of e-commerce platform. An eye-catching creative image can enhance the shopping experience for users, boosting income for advertisers and advertising revenue for platforms. With the advent of AIGC technology, advertisers […]


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Structure-Adaptive Topology Optimization Framework for Photonic Band Gaps with TE-Polarized Sources

Kavli Affiliate: Feng Wang | First 5 Authors: Sukhad Dnyanesh Joshi, Sukhad Dnyanesh Joshi, , , | Summary: Leveraging our structure-adaptive topology optimization framework based on the integration of the photonic density of states over a frequency window for the TM polarization of light [see A. Bahulikar et al., arXiv:2411.09165 (2025)], we show that the […]


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Exploring the Equivalence of Closed-Set Generative and Real Data Augmentation in Image Classification

Kavli Affiliate: Xiang Zhang | First 5 Authors: Haowen Wang, Haowen Wang, , , | Summary: In this paper, we address a key scientific problem in machine learning: Given a training set for an image classification task, can we train a generative model on this dataset to enhance the classification performance? (i.e., closed-set generative data […]


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A Unified Contrastive-Generative Framework for Time Series Classification

Kavli Affiliate: Xiang Zhang | First 5 Authors: Ziyu Liu, Ziyu Liu, , , | Summary: Self-supervised learning (SSL) for multivariate time series mainly includes two paradigms: contrastive methods that excel at instance discrimination and generative approaches that model data distributions. While effective individually, their complementary potential remains unexplored. We propose a Contrastive Generative Time […]


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Orbital dependent Coulomb drag in electron-hole bilayer graphene heterostructures

Kavli Affiliate: Feng Wang | First 5 Authors: Zuocheng Zhang, Zuocheng Zhang, , , | Summary: We report Coulomb drag studies in an electron-hole bilayer graphene heterostructure in a magnetic field, where the orbital, spin, and valley degrees of freedom are lifted by the combined effects of exchange interaction, Zeeman energy, and vertical displacement field. […]


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VertexRegen: Mesh Generation with Continuous Level of Detail

Kavli Affiliate: Xiang Zhang | First 5 Authors: Xiang Zhang, Xiang Zhang, , , | Summary: We introduce VertexRegen, a novel mesh generation framework that enables generation at a continuous level of detail. Existing autoregressive methods generate meshes in a partial-to-complete manner and thus intermediate steps of generation represent incomplete structures. VertexRegen takes inspiration from […]


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