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Shuang Ni

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Published work

4 published item(s)

preprint2026arXiv

Path-independent Flow Matching for Multi-parameter Generative Dynamics

Flow Matching is a powerful framework for learning transport maps between probability distributions. Yet its standard single-parameter formulation is not designed to capture multi-parameter variations where the resulting transport should be path-independent. Path independence is crucial because it ensures that transformations depend only on the initial and target distributions, not on the specific path. In this work, we introduce Path-independent Flow Matching (PiFM), a method for learning vector fields whose induced flows yield path-independent transport between distributions. We show that PiFM generalizes Flow Matching to higher-dimensional parameter domains while enforcing structural conditions that ensure consistency of composed transformations. In addition, we show that, under suitable assumptions, PiFM approximates the Wasserstein barycenter, linking the framework to a notion of distributional interpolation. To enable practical training, we propose a tractable, simulation-free objective that regresses onto multi-parameter conditional probability paths. We showcase empirically that PiFM outperforms other approaches on both synthetic and real world data in interpolating path-independent trajectories and generating desired out of distribution samples.

preprint2022arXiv

Carrier Doping Modulates 2D Intrinsic Ferromagnetic Mn2Ge2Te6 Monolayer High Curie Temperature, Large Magnetic Crystal Anisotropy

The Mn2Ge2Te6 shows intrinsic ferromagnetic (FM) order, with Curie temperature (Tc) of 316 K. The FM order origins from superexchange interaction between Mn and Te atoms. Mn2Ge2Te6 is half-metal (HM), and spin-\b{eta} electron is a semiconductor with gap of 1.462 eV. Mn2Ge2Te6 tends in-plane anisotropy (IPA), with magnetic anisotropy energy (MAE) of -13.2 meV/f.u.. The Mn2Ge2Te6 shows good dynamical and thermal stability. Moreover, Mn2Ge2Te6 presents good ferromagnetic and half-metallic stability under charge doping. The carriers doping could effectively tune magnetic and electronic properties. Specifically, the magnetic moment, exchange parameter, and MAE could be efficiently tuned. The total magnetic moment changes linearly with charges doping. The exchange parameters could be controlled by the doping carriers. The carriers doping could modulate MAE to -18.4 (+0.4 e), -0.85 (-1.6 e), 1.31 (-2.4 e) meV/f.u., by changing hybridization between Te atoms' py and pz orbitals. Mn2Ge2Te6 with intrinsic ferromagnetism, high tunable MAE, good stability of ferromagnetism and half-metallicity could help researchers to investigate its wide application in the electronics and spintronics.

preprint2022arXiv

Prediction of High Curie Temperature, Large Magnetic Crystal Anisotropy in 2D Ferromagnetic Co$_2$Ge$_2$Te$_6$ Monolayer and Multilayer

The Co$_2$Ge$_2$Te$_6$ shows intrinsic ferromagnetic (FM) order, which origins from superexchange interaction between Co and Te atoms, with higher Curie temperature ($T_c$) of 161 K. Co$_2$Ge$_2$Te$_6$ monolayer (ML) is half-metal (HM), and spin-$β$ electron is a semiconductor with gap of 1.311 eV. Co$_2$Ge$_2$Te$_6$ ML tends in-plane anisotropy (IPA), with magnetic anisotropy energy (MAE) of -10.2 meV/f.u.. Co$_2$Ge$_2$Te$_6$ ML shows good dynamical and thermal stability. Most interestingly, bilayers present ferromagnetic half-metallicity independent of the stacking orders. Notley, the multilayers ($N\ge 6$) present ferromagnetic HM, while the magnetoelectronic properties are related with the stacking patterns in thinner multilayers. Moreover, the magnetoelectronic properties are dependent on the stacking orders of bulk. The magnetic order with multilayers is determined by the super-super exchange and weak van der Waals (vdW) interaction. Co$_2$Ge$_2$Te$_6$ with intrinsic ferromagnetism, good stability of ferromagnetism and half-metallicity could help researchers to investigate its wide application in the spintronics.

preprint2011arXiv

Oxygen molecule dissociation on carbon nanostructures with different types of nitrogen doping

Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results show that the energy barriers can be reduced efficiently by all types of nitrogen doping in both carbon nanotubes and graphene. Graphite-like nitrogen and Stone-Wales defect nitrogen decrease the energy barrier more efficiently than pyridine-like nitrogen, and a dissociation barrier lower than 0.2 eV can be obtained. Higher nitrogen concentration reduces the energy barrier much more efficiently for graphite-like nitrogen. These observations are closely related to partial occupation of π* orbitals and change of work functions. Our results thus provide useful insights into the oxygen reduction reactions.