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Weiyang Liu

Weiyang Liu contributes to research discovery and scholarly infrastructure.

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Machine Learning Computer Vision Artificial Intelligence astro-ph.GA eess.IV quant-ph Quantitative Methods

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preprint2026arXiv

AMO: Adaptive Muon Orthogonalization

Muon has recently emerged as a competitive alternative to AdamW for large-scale pre-training, with orthogonalization via Newton-Schulz (NS) iterations as its core operation. Existing Muon variants apply a uniform NS schedule to all parameter matrices, overlooking possible differences in orthogonalization difficulty and its impact on performance. Through a systematic empirical study, we show that this per-matrix heterogeneity is pervasive and largely determined by matrix geometry, which evolves dynamically across operator types, training stages, and network depths. As a result, uniform NS schedules can lead to uneven orthogonalization quality across the model. Motivated by these findings, we propose Adaptive Muon Orthogonalization (AMO), an observe-then-commit method that measures weight geometry by operator type early in training and then uses these signals to allocate the NS budget for the remainder of training. AMO delivers consistent improvements over uniform-schedule Muon across standard, prolonged, and continual pre-training, surpassing the strongest baseline by +0.76 on Llama3.1-1.4B and +0.51 on Qwen3-1.7B in average downstream performance of 12 evaluation tasks.

preprint2026arXiv

JWST Insights into Narrow-line Little Red Dots

James Webb Space Telescope (JWST) has revealed a population of red and compact objects with a unique V-shape SED at z >= 4 known as Little Red Dots (LRDs). Most of the LRDs with existing spectral observations exhibit broad Balmer lines and are thus likely to host active galactic nuclei (AGNs). Here we present a study of LRDs with no broad H-alpha component. Our sample consists of five LRDs at z~5 with H-alpha line widths of about 250 km/s. They are selected from 32 LRDs that have NIRSpec high- or medium-resolution grating spectra covering H-alpha. During our construction of the sample, we find that approximately 20 percent of the LRD candidates previously selected do not show red continuum emission but resemble the V-shape spectra due to strong line emission. Compared to normal star-forming galaxies, narrow-line LRDs tend to have relatively higher H-alpha line widths and luminosities. If these LRDs are dominated by galaxies, our SED modeling suggests that they are dusty, compact star-forming galaxies with high stellar masses and star formation rates (SFRs). Alternatively, if their SEDs are produced by AGNs, the inferred central black hole masses (MBH) are in the range of 10^5 to 10^6 solar masses, placing them at the low-mass end of the AGN population. They may represent an early stage of super-Eddington growth, where the black holes have yet to accumulate significant masses. With large measurement uncertainties, these black holes appear slightly overmassive relative to the local MBH-Mstar relation, but consistent or undermassive with respect to the MBH-sigma and MBH-Mdyn relations. We further find that nearly half of the high-redshift broad-line AGNs exhibit V-shape SEDs. (abridged)

preprint2026arXiv

Pion: A Spectrum-Preserving Optimizer via Orthogonal Equivalence Transformation

We introduce Pion, a spectrum-preserving optimizer for large language model (LLM) training based on orthogonal equivalence transformation. Unlike additive optimizers such as Adam and Muon, Pion updates each weight matrix through left and right orthogonal transformations, preserving its singular values throughout training. This yields an optimization mechanism that modulates the geometry of weight matrices while keeping their spectral norm fixed. We derive the Pion update rule, systematically examine its design choices, and analyze its convergence behavior along with several key properties. Empirical results show that Pion offers a stable and competitive alternative to standard optimizers for both LLM pretraining and finetuning.

preprint2023arXiv

A Compact Representation for Bayesian Neural Networks By Removing Permutation Symmetry

Bayesian neural networks (BNNs) are a principled approach to modeling predictive uncertainties in deep learning, which are important in safety-critical applications. Since exact Bayesian inference over the weights in a BNN is intractable, various approximate inference methods exist, among which sampling methods such as Hamiltonian Monte Carlo (HMC) are often considered the gold standard. While HMC provides high-quality samples, it lacks interpretable summary statistics because its sample mean and variance is meaningless in neural networks due to permutation symmetry. In this paper, we first show that the role of permutations can be meaningfully quantified by a number of transpositions metric. We then show that the recently proposed rebasin method allows us to summarize HMC samples into a compact representation that provides a meaningful explicit uncertainty estimate for each weight in a neural network, thus unifying sampling methods with variational inference. We show that this compact representation allows us to compare trained BNNs directly in weight space across sampling methods and variational inference, and to efficiently prune neural networks trained without explicit Bayesian frameworks by exploiting uncertainty estimates from HMC.

preprint2023arXiv

Iterative Graph Self-Distillation

Recently, there has been increasing interest in the challenge of how to discriminatively vectorize graphs. To address this, we propose a method called Iterative Graph Self-Distillation (IGSD) which learns graph-level representation in an unsupervised manner through instance discrimination using a self-supervised contrastive learning approach. IGSD involves a teacher-student distillation process that uses graph diffusion augmentations and constructs the teacher model using an exponential moving average of the student model. The intuition behind IGSD is to predict the teacher network representation of the graph pairs under different augmented views. As a natural extension, we also apply IGSD to semi-supervised scenarios by jointly regularizing the network with both supervised and self-supervised contrastive loss. Finally, we show that finetuning the IGSD-trained models with self-training can further improve the graph representation power. Empirically, we achieve significant and consistent performance gain on various graph datasets in both unsupervised and semi-supervised settings, which well validates the superiority of IGSD.

preprint2022arXiv

Data-Efficient Learning via Minimizing Hyperspherical Energy

Deep learning on large-scale data is dominant nowadays. The unprecedented scale of data has been arguably one of the most important driving forces for the success of deep learning. However, there still exist scenarios where collecting data or labels could be extremely expensive, e.g., medical imaging and robotics. To fill up this gap, this paper considers the problem of data-efficient learning from scratch using a small amount of representative data. First, we characterize this problem by active learning on homeomorphic tubes of spherical manifolds. This naturally generates feasible hypothesis class. With homologous topological properties, we identify an important connection -- finding tube manifolds is equivalent to minimizing hyperspherical energy (MHE) in physical geometry. Inspired by this connection, we propose a MHE-based active learning (MHEAL) algorithm, and provide comprehensive theoretical guarantees for MHEAL, covering convergence and generalization analysis. Finally, we demonstrate the empirical performance of MHEAL in a wide range of applications on data-efficient learning, including deep clustering, distribution matching, version space sampling and deep active learning.

preprint2022arXiv

Pre-training Molecular Graph Representation with 3D Geometry

Molecular graph representation learning is a fundamental problem in modern drug and material discovery. Molecular graphs are typically modeled by their 2D topological structures, but it has been recently discovered that 3D geometric information plays a more vital role in predicting molecular functionalities. However, the lack of 3D information in real-world scenarios has significantly impeded the learning of geometric graph representation. To cope with this challenge, we propose the Graph Multi-View Pre-training (GraphMVP) framework where self-supervised learning (SSL) is performed by leveraging the correspondence and consistency between 2D topological structures and 3D geometric views. GraphMVP effectively learns a 2D molecular graph encoder that is enhanced by richer and more discriminative 3D geometry. We further provide theoretical insights to justify the effectiveness of GraphMVP. Finally, comprehensive experiments show that GraphMVP can consistently outperform existing graph SSL methods.

preprint2022arXiv

Provable Lifelong Learning of Representations

In lifelong learning, tasks (or classes) to be learned arrive sequentially over time in arbitrary order. During training, knowledge from previous tasks can be captured and transferred to subsequent ones to improve sample efficiency. We consider the setting where all target tasks can be represented in the span of a small number of unknown linear or nonlinear features of the input data. We propose a lifelong learning algorithm that maintains and refines the internal feature representation. We prove that for any desired accuracy on all tasks, the dimension of the representation remains close to that of the underlying representation. The resulting sample complexity improves significantly on existing bounds. In the setting of linear features, our algorithm is provably efficient and the sample complexity for input dimension $d$, $m$ tasks with $k$ features up to error $ε$ is $\tilde{O}(dk^{1.5}/ε+km/ε)$. We also prove a matching lower bound for any lifelong learning algorithm that uses a single task learner as a black box. We complement our analysis with an empirical study, including a heuristic lifelong learning algorithm for deep neural networks. Our method performs favorably on challenging realistic image datasets compared to state-of-the-art continual learning methods.

preprint2022arXiv

SphereFace Revived: Unifying Hyperspherical Face Recognition

This paper addresses the deep face recognition problem under an open-set protocol, where ideal face features are expected to have smaller maximal intra-class distance than minimal inter-class distance under a suitably chosen metric space. To this end, hyperspherical face recognition, as a promising line of research, has attracted increasing attention and gradually become a major focus in face recognition research. As one of the earliest works in hyperspherical face recognition, SphereFace explicitly proposed to learn face embeddings with large inter-class angular margin. However, SphereFace still suffers from severe training instability which limits its application in practice. In order to address this problem, we introduce a unified framework to understand large angular margin in hyperspherical face recognition. Under this framework, we extend the study of SphereFace and propose an improved variant with substantially better training stability -- SphereFace-R. Specifically, we propose two novel ways to implement the multiplicative margin, and study SphereFace-R under three different feature normalization schemes (no feature normalization, hard feature normalization and soft feature normalization). We also propose an implementation strategy -- "characteristic gradient detachment" -- to stabilize training. Extensive experiments on SphereFace-R show that it is consistently better than or competitive with state-of-the-art methods.

preprint2022arXiv

SphereFace2: Binary Classification is All You Need for Deep Face Recognition

State-of-the-art deep face recognition methods are mostly trained with a softmax-based multi-class classification framework. Despite being popular and effective, these methods still have a few shortcomings that limit empirical performance. In this paper, we start by identifying the discrepancy between training and evaluation in the existing multi-class classification framework and then discuss the potential limitations caused by the "competitive" nature of softmax normalization. Motivated by these limitations, we propose a novel binary classification training framework, termed SphereFace2. In contrast to existing methods, SphereFace2 circumvents the softmax normalization, as well as the corresponding closed-set assumption. This effectively bridges the gap between training and evaluation, enabling the representations to be improved individually by each binary classification task. Besides designing a specific well-performing loss function, we summarize a few general principles for this "one-vs-all" binary classification framework so that it can outperform current competitive methods. Our experiments on popular benchmarks demonstrate that SphereFace2 can consistently outperform state-of-the-art deep face recognition methods. The code has been made publicly available.

preprint2022arXiv

Structural Causal 3D Reconstruction

This paper considers the problem of unsupervised 3D object reconstruction from in-the-wild single-view images. Due to ambiguity and intrinsic ill-posedness, this problem is inherently difficult to solve and therefore requires strong regularization to achieve disentanglement of different latent factors. Unlike existing works that introduce explicit regularizations into objective functions, we look into a different space for implicit regularization -- the structure of latent space. Specifically, we restrict the structure of latent space to capture a topological causal ordering of latent factors (i.e., representing causal dependency as a directed acyclic graph). We first show that different causal orderings matter for 3D reconstruction, and then explore several approaches to find a task-dependent causal factor ordering. Our experiments demonstrate that the latent space structure indeed serves as an implicit regularization and introduces an inductive bias beneficial for reconstruction.

preprint2020arXiv

Angular Visual Hardness

Recent convolutional neural networks (CNNs) have led to impressive performance but often suffer from poor calibration. They tend to be overconfident, with the model confidence not always reflecting the underlying true ambiguity and hardness. In this paper, we propose angular visual hardness (AVH), a score given by the normalized angular distance between the sample feature embedding and the target classifier to measure sample hardness. We validate this score with an in-depth and extensive scientific study, and observe that CNN models with the highest accuracy also have the best AVH scores. This agrees with an earlier finding that state-of-art models improve on the classification of harder examples. We observe that the training dynamics of AVH is vastly different compared to the training loss. Specifically, AVH quickly reaches a plateau for all samples even though the training loss keeps improving. This suggests the need for designing better loss functions that can target harder examples more effectively. We also find that AVH has a statistically significant correlation with human visual hardness. Finally, we demonstrate the benefit of AVH to a variety of applications such as self-training for domain adaptation and domain generalization.

preprint2020arXiv

Learning towards Minimum Hyperspherical Energy

Neural networks are a powerful class of nonlinear functions that can be trained end-to-end on various applications. While the over-parametrization nature in many neural networks renders the ability to fit complex functions and the strong representation power to handle challenging tasks, it also leads to highly correlated neurons that can hurt the generalization ability and incur unnecessary computation cost. As a result, how to regularize the network to avoid undesired representation redundancy becomes an important issue. To this end, we draw inspiration from a well-known problem in physics -- Thomson problem, where one seeks to find a state that distributes N electrons on a unit sphere as evenly as possible with minimum potential energy. In light of this intuition, we reduce the redundancy regularization problem to generic energy minimization, and propose a minimum hyperspherical energy (MHE) objective as generic regularization for neural networks. We also propose a few novel variants of MHE, and provide some insights from a theoretical point of view. Finally, we apply neural networks with MHE regularization to several challenging tasks. Extensive experiments demonstrate the effectiveness of our intuition, by showing the superior performance with MHE regularization.

preprint2020arXiv

Quantum Control via Stimulated Raman User-defined Passage

Stimulated Raman adiabatic passage (STIRAP) is a widely-used technique of coherent state-to-state manipulation for many applications in physics, chemistry, and beyond. The adiabatic evolution of the state involved in STIRAP, called adiabatic passage, guarantees its robustness against control errors, but also leads to problems of low efficiency and decoherence. Here we propose and experimentally demonstrate an alternative approach, termed stimulated Raman "user-defined" passage (STIRUP), where a parameterized state is employed for constructing desired evolutions to replace the adiabatic passage in STIRAP. The user-defined passages can be flexibly designed for optimizing different objectives for different tasks, e.g. minimizing leakage error. To experimentally benchmark its performance, we apply STIRUP to the task of coherent state transfer in a superconducting Xmon qutrit. We found that STIRUP completed the transfer more then four times faster than STIRAP with enhanced robustness, and achieved a fidelity of 99.5%, which is the highest among all recent experiments based on STIRAP and its variants. In practice, STIRUP differs from STIRAP only in the design of driving pulses; therefore, most existing applications of STIRAP can be readily implemented with STIRUP.

preprint2020arXiv

Regularizing Neural Networks via Minimizing Hyperspherical Energy

Inspired by the Thomson problem in physics where the distribution of multiple propelling electrons on a unit sphere can be modeled via minimizing some potential energy, hyperspherical energy minimization has demonstrated its potential in regularizing neural networks and improving their generalization power. In this paper, we first study the important role that hyperspherical energy plays in neural network training by analyzing its training dynamics. Then we show that naively minimizing hyperspherical energy suffers from some difficulties due to highly non-linear and non-convex optimization as the space dimensionality becomes higher, therefore limiting the potential to further improve the generalization. To address these problems, we propose the compressive minimum hyperspherical energy (CoMHE) as a more effective regularization for neural networks. Specifically, CoMHE utilizes projection mappings to reduce the dimensionality of neurons and minimizes their hyperspherical energy. According to different designs for the projection mapping, we propose several distinct yet well-performing variants and provide some theoretical guarantees to justify their effectiveness. Our experiments show that CoMHE consistently outperforms existing regularization methods, and can be easily applied to different neural networks.

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