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Published work

14 published item(s)

preprint2026arXiv

Probing Non-Equilibrium Grain Boundary Dynamics with XPCS and Domain-Adaptive Machine Learning

Grain-boundary (GB) dynamics control the stability, mechanical, and functional response of nanocrystalline materials, but direct experimental access to their slow non-equilibrium motion has been limited. Here we establish X-ray photon correlation spectroscopy (XPCS), combined with domain-adaptive machine learning, as a quantitative probe of GB dynamics. Temperature- and grain-size-dependent two-time XPCS measurements in nanocrystalline silicon reveal pronounced departures from time-translation invariance, showing that GB relaxation can remain far from equilibrium over experimental timescales. However, direct extraction of quantitative physical information from these high-dimensional, noisy fluctuation maps faces a significant challenge. To overcome this barrier, we develop a semi-supervised learning framework that transfers physical parameter labels from continuum simulations to unlabeled experimental XPCS maps through domain-adaptive representation alignment. This AI-augmented approach enables the extraction of key kinetic parameters, including bulk diffusivity, GB stiffness, and effective GB concentration, directly from experimental XPCS measurements. Our results show how machine learning can transform indirect fluctuation signals into quantitative materials dynamics, providing a general route to study non-equilibrium defect motion in solids.

preprint2023arXiv

Virtual Node Graph Neural Network for Full Phonon Prediction

The structure-property relationship plays a central role in materials science. Understanding the structure-property relationship in solid-state materials is crucial for structure design with optimized properties. The past few years witnessed remarkable progress in correlating structures with properties in crystalline materials, such as machine learning methods and particularly graph neural networks as a natural representation of crystal structures. However, significant challenges remain, including predicting properties with complex unit cells input and material-dependent, variable-length output. Here we present the virtual node graph neural network to address the challenges. By developing three types of virtual node approaches - the vector, matrix, and momentum-dependent matrix virtual nodes, we achieve direct prediction of $Γ$-phonon spectra and full dispersion only using atomic coordinates as input. We validate the phonon bandstructures on various alloy systems, and further build a $Γ$-phonon database containing over 146,000 materials in the Materials Project. Our work provides an avenue for rapid and high-quality prediction of phonon spectra and bandstructures in complex materials, and enables materials design with superior phonon properties for energy applications. The virtual node augmentation of graph neural networks also sheds light on designing other functional properties with a new level of flexibility.

preprint2022arXiv

Electronic properties of correlated kagomé metals AV$_3$Sb$_5$(A = K, Rb, Cs): A perspective

Following the discovery of a new family of kagomé prototypical materials with structure AV$_3$Sb$_5$ (A = K, Rb, Cs), there has been heightened interest in studying the correlation-driven electronic phenomena in these kagomé lattice systems. The study of these materials has gone beyond magneto-transport measurements to reveal exciting features such as Dirac bands, anomalous Hall effect, bulk superconductivity with $T_c$ $\sim$ 0.9 K-2.5 K, and the observation of charge density wave instabilities, suggesting an intertwining of topological physics and new quantum orders. Moreover, very recent works on numerous types of experiments have appeared further examining the unconventional superconductivity and the exotic electronic states found within these kagomé materials. Theories on the strong interactions that play a role in these systems have been proposed to shed light on the nature of these topological charge density waves. In this brief review, we summarize these recent experimental findings and theoretical proposals, and envision the materials as new platforms to study the interplay between topological physics and strongly-correlated electronic systems.

preprint2022arXiv

Few-shot Object Counting and Detection

We tackle a new task of few-shot object counting and detection. Given a few exemplar bounding boxes of a target object class, we seek to count and detect all objects of the target class. This task shares the same supervision as the few-shot object counting but additionally outputs the object bounding boxes along with the total object count. To address this challenging problem, we introduce a novel two-stage training strategy and a novel uncertainty-aware few-shot object detector: Counting-DETR. The former is aimed at generating pseudo ground-truth bounding boxes to train the latter. The latter leverages the pseudo ground-truth provided by the former but takes the necessary steps to account for the imperfection of pseudo ground-truth. To validate the performance of our method on the new task, we introduce two new datasets named FSCD-147 and FSCD-LVIS. Both datasets contain images with complex scenes, multiple object classes per image, and a huge variation in object shapes, sizes, and appearance. Our proposed approach outperforms very strong baselines adapted from few-shot object counting and few-shot object detection with a large margin in both counting and detection metrics. The code and models are available at https://github.com/VinAIResearch/Counting-DETR.

preprint2022arXiv

Hydrogen abstraction reactions in formic and thioformic acid isomers by hydrogen and deuterium atoms. Insights on isomerism and deuteration

The isomerism of molecules in the interstellar medium and the mechanisms behind it are essential questions in the chemistry of organic molecules in space. In particular, for the simple formic and thioformic acids, the low temperatures found in molecular clouds indicate that cis-trans isomerization in the gas-phase must be impeded. Reactions happening on top of interstellar dust grains may explain the isomer interconversion at low temperatures. We studied the isomerization processes of formic and thioformic acid susceptible to happen on the surface of interstellar dust grains and initiated by H abstraction reactions. Similarly, deuterium enrichment of the acids can occur by the same mechanism. Our objective is to shed light on both topics to increase our understanding of key precursors of organic molecules in space.

preprint2022arXiv

Learning to Attack with Fewer Pixels: A Probabilistic Post-hoc Framework for Refining Arbitrary Dense Adversarial Attacks

Deep neural network image classifiers are reported to be susceptible to adversarial evasion attacks, which use carefully crafted images created to mislead a classifier. Many adversarial attacks belong to the category of dense attacks, which generate adversarial examples by perturbing all the pixels of a natural image. To generate sparse perturbations, sparse attacks have been recently developed, which are usually independent attacks derived by modifying a dense attack's algorithm with sparsity regularisations, resulting in reduced attack efficiency. In this paper, we aim to tackle this task from a different perspective. We select the most effective perturbations from the ones generated from a dense attack, based on the fact we find that a considerable amount of the perturbations on an image generated by dense attacks may contribute little to attacking a classifier. Accordingly, we propose a probabilistic post-hoc framework that refines given dense attacks by significantly reducing the number of perturbed pixels but keeping their attack power, trained with mutual information maximisation. Given an arbitrary dense attack, the proposed model enjoys appealing compatibility for making its adversarial images more realistic and less detectable with fewer perturbations. Moreover, our framework performs adversarial attacks much faster than existing sparse attacks.

preprint2022arXiv

Panoramic mapping of phonon transport from ultrafast electron diffraction and machine learning

One central challenge in understanding phonon thermal transport is a lack of experimental tools to investigate mode-based transport information. Although recent advances in computation lead to mode-based information, it is hindered by unknown defects in bulk region and at interfaces. Here we present a framework that can reveal microscopic phonon transport information in heterostructures, integrating state-of-the-art ultrafast electron diffraction (UED) with advanced scientific machine learning. Taking advantage of the dual temporal and reciprocal-space resolution in UED, we are able to reliably recover the frequency-dependent interfacial transmittance with possible extension to frequency-dependent relaxation times of the heterostructure. This enables a direct reconstruction of real-space, real-time, frequency-resolved phonon dynamics across an interface. Our work provides a new pathway to experimentally probe phonon transport mechanisms with unprecedented details.

preprint2022arXiv

Topological Signatures in Nodal Semimetals through Neutron Scattering

Topological nodal semimetals are known to host a variety of fascinating electronic properties due to the topological protection of the band-touching nodes. Neutron scattering, despite its power in probing elementary excitations, has not been routinely applied to topological semimetals, mainly due to the lack of an explicit connection between the neutron response and the signature of topology. In this work, we theoretically investigate the role that neutron scattering can play to unveil the topological nodal features: a large magnetic neutron response with spectral non-analyticity can be generated solely from the nodal bands. A new formula for the dynamical structure factor for generic topological nodal metals is derived. For Weyl semimetals, we show that the locations of Weyl nodes, the Fermi velocities and the signature of chiral anomaly can all leave hallmark neutron spectral responses. Our work offers a neutron-based avenue towards probing bulk topological materials.

preprint2021arXiv

NeRD: Neural Representation of Distribution for Medical Image Segmentation

We introduce Neural Representation of Distribution (NeRD) technique, a module for convolutional neural networks (CNNs) that can estimate the feature distribution by optimizing an underlying function mapping image coordinates to the feature distribution. Using NeRD, we propose an end-to-end deep learning model for medical image segmentation that can compensate the negative impact of feature distribution shifting issue caused by commonly used network operations such as padding and pooling. An implicit function is used to represent the parameter space of the feature distribution by querying the image coordinate. With NeRD, the impact of issues such as over-segmenting and missing have been reduced, and experimental results on the challenging white matter lesion segmentation and left atrial segmentation verify the effectiveness of the proposed method. The code is available via https://github.com/tinymilky/NeRD.

preprint2021arXiv

Sample-efficient Reinforcement Learning Representation Learning with Curiosity Contrastive Forward Dynamics Model

Developing an agent in reinforcement learning (RL) that is capable of performing complex control tasks directly from high-dimensional observation such as raw pixels is yet a challenge as efforts are made towards improving sample efficiency and generalization. This paper considers a learning framework for Curiosity Contrastive Forward Dynamics Model (CCFDM) in achieving a more sample-efficient RL based directly on raw pixels. CCFDM incorporates a forward dynamics model (FDM) and performs contrastive learning to train its deep convolutional neural network-based image encoder (IE) to extract conducive spatial and temporal information for achieving a more sample efficiency for RL. In addition, during training, CCFDM provides intrinsic rewards, produced based on FDM prediction error, encourages the curiosity of the RL agent to improve exploration. The diverge and less-repetitive observations provide by both our exploration strategy and data augmentation available in contrastive learning improve not only the sample efficiency but also the generalization. Performance of existing model-free RL methods such as Soft Actor-Critic built on top of CCFDM outperforms prior state-of-the-art pixel-based RL methods on the DeepMind Control Suite benchmark.

preprint2020arXiv

Bayesian Learning of Probabilistic Dipole Inversion for Quantitative Susceptibility Mapping

A learning-based posterior distribution estimation method, Probabilistic Dipole Inversion (PDI), is proposed to solve quantitative susceptibility mapping (QSM) inverse problem in MRI with uncertainty estimation. A deep convolutional neural network (CNN) is used to represent the multivariate Gaussian distribution as the approximated posterior distribution of susceptibility given the input measured field. In PDI, such CNN is firstly trained on healthy subjects dataset with labels by maximizing the posterior Gaussian distribution loss function as used in Bayesian deep learning. When tested on new dataset without any label, PDI updates the pre-trained network in an unsupervised fashion by minimizing the KL divergence between the approximated posterior distribution represented by CNN and the true posterior distribution given the likelihood distribution from known physical model and prior distribution. Based on our experiments, PDI provides additional uncertainty estimation compared to the conventional MAP approach, meanwhile addressing the potential discrepancy issue of CNN when test data deviates from training dataset.

preprint2020arXiv

BUZz: BUffer Zones for defending adversarial examples in image classification

We propose a novel defense against all existing gradient based adversarial attacks on deep neural networks for image classification problems. Our defense is based on a combination of deep neural networks and simple image transformations. While straightforward in implementation, this defense yields a unique security property which we term buffer zones. We argue that our defense based on buffer zones offers significant improvements over state-of-the-art defenses. We are able to achieve this improvement even when the adversary has access to the {\em entire} original training data set and unlimited query access to the defense. We verify our claim through experimentation using Fashion-MNIST and CIFAR-10: We demonstrate $<11\%$ attack success rate -- significantly lower than what other well-known state-of-the-art defenses offer -- at only a price of a $11-18\%$ drop in clean accuracy. By using a new intuitive metric, we explain why this trade-off offers a significant improvement over prior work.

preprint2020arXiv

On Variants of Network Flow Stability

We consider a general stable flow problem in a directed and capacitated network, where each vertex has a strict preference list over the incoming and outgoing edges. A flow is stable if no group of vertices forming a path can mutually benefit by rerouting the flow. Motivated by applications in supply chain networks, we generalize the traditional Kirchhoff&#39;s law, requiring the outflow is equal to the inflow at every nonterminal node, to a monotone piecewise linear relationship between the inflows and the outflows. We show the existence of a stable flow using Scarf&#39;s Lemma, and provide a polynomial time algorithm to find such a stable flow. We further show that finding a minimum cost generalized stable network is NP-hard, while the problem is polynomial time solvable for the traditional stable flow satisfying Kirchhoff&#39;s law.

preprint2020arXiv

Topological Singularity Induced Chiral Kohn Anomaly in a Weyl Semimetal

The electron-phonon interaction (EPI) is instrumental in a wide variety of phenomena in solid-state physics, such as electrical resistivity in metals, carrier mobility, optical transition and polaron effects in semiconductors, lifetime of hot carriers, transition temperature in BCS superconductors, and even spin relaxation in diamond nitrogen-vacancy centers for quantum information processing. However, due to the weak EPI strength, most phenomena have focused on electronic properties rather than on phonon properties. One prominent exception is the Kohn anomaly, where phonon softening can emerge when the phonon wavevector nests the Fermi surface of metals. Here we report a new class of Kohn anomaly in a topological Weyl semimetal (WSM), predicted by field-theoretical calculations, and experimentally observed through inelastic x-ray and neutron scattering on WSM tantalum phosphide (TaP). Compared to the conventional Kohn anomaly, the Fermi surface in a WSM exhibits multiple topological singularities of Weyl nodes, leading to a distinct nesting condition with chiral selection, a power-law divergence, and non-negligible dynamical effects. Our work brings the concept of Kohn anomaly into WSMs and sheds light on elucidating the EPI mechanism in emergent topological materials.