arXiv subjects

Yunchao Liu

Publications and source records attributed to Yunchao Liu.

At least 19 recordsLinked to original sources

arXiv2026

Aligning Quantum Operators with Large Language Models

Can Large Language Models (LLMs) understand and reason about quantum operators? Despite their remarkable capabilities in mathematics and symbolic reasoning, LLMs remain inherently blind to quantum representations such as unitary matrices. In this work, we take a step toward bridging this gap by introducing an approach that maps unitary operators into the latent space of an LLM, enabling unified modeling over quantum and linguistic inputs. We instantiate this idea on Clifford+T circuit synthesis over a Pauli rotation gate set, where our model achieves results competitive with state-of-the-art methods and scales consistently with training data, with no signs of saturation. Our approach further enables language-conditioned synthesis, allowing gate constraints unseen during training to be specified directly in natural language. This work suggests a path toward quantum--aware foundation models that can natively interpret and reason about quantum operations, which could have broader implications reaching across quantum compilation and algorithm discovery.

quant-ph↗

arXiv2025

Scaffold-Aware Generative Augmentation and Reranking for Enhanced Virtual Screening

Ligand-based virtual screening (VS) is an essential step in drug discovery that evaluates large chemical libraries to identify compounds that potentially bind to a therapeutic target. However, VS faces three major challenges: class imbalance due to the low active rate, structural imbalance among active molecules where certain scaffolds dominate, and the need to identify structurally diverse active compounds for novel drug development. We introduce ScaffAug, a scaffold-aware VS framework that addresses these challenges through three modules. The augmentation module first generates synthetic data conditioned on scaffolds of actual hits using generative models, specifically a graph diffusion model. This helps mitigate the class imbalance and furthermore the structural imbalance, due to our proposed scaffold-aware sampling algorithm, designed to produce more samples for active molecules with underrepresented scaffolds. A model-agnostic self-training module is then used to safely integrate the generated synthetic data from our augmentation module with the original labeled data. Lastly, we introduce a reranking module that improves VS by enhancing scaffold diversity in the top recommended set of molecules, while still maintaining and even enhancing the overall general performance of identifying novel, active compounds. We conduct comprehensive computational experiments across five target classes, comparing ScaffAug against existing baseline methods by reporting the performance of multiple evaluation metrics and performing ablation studies on ScaffAug. Overall, this work introduces novel perspectives on effectively enhancing VS by leveraging generative augmentations, reranking, and general scaffold-awareness.

cs.LG↗

arXiv2025

Rapid mixing for Gibbs states within a logical sector: a dynamical view of self-correcting quantum memories

Self-correcting quantum memories store logical quantum information for exponential time in thermal equilibrium at low temperatures. By definition, these systems are slow mixing. This raises the question of how the memory state, which we refer to as the Gibbs state within a logical sector, is created in the first place. In this paper, we show that for a broad class of self-correcting quantum memories on lattices with parity check redundancies, a quasi-local quantum Gibbs sampler rapidly converges to the corresponding low-temperature Gibbs state within a logical sector when initialized from a ground state. This illustrates a dynamical view of self-correcting quantum memories, where the "syndrome sector" rapidly converges to thermal equilibrium, while the "logical sector" remains metastable. As a key application, when initialized from a random ground state, this gives a rapid Gibbs state preparation algorithm for the 4D toric code in $\mathrm{polylog}(n)$ depth. The main technical ingredients behind our approach are new, low-temperature decay-of-correlation properties for these metastable states.

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arXiv2025

Amplifying Your Social Media Presence: Personalized Influential Content Generation with LLMs

The remarkable advancements in Large Language Models (LLMs) have revolutionized the content generation process in social media, offering significant convenience in writing tasks. However, existing applications, such as sentence completion and fluency enhancement, do not fully address the complex challenges in real-world social media contexts. A prevalent goal among social media users is to increase the visibility and influence of their posts. This paper, therefore, delves into the compelling question: Can LLMs generate personalized influential content to amplify a user's presence on social media? We begin by examining prevalent techniques in content generation to assess their impact on post influence. Acknowledging the critical impact of underlying network structures in social media, which are instrumental in initiating content cascades and highly related to the influence/popularity of a post, we then inject network information into prompt for content generation to boost the post's influence. We design multiple content-centric and structure-aware prompts. The empirical experiments across LLMs validate their ability in improving the influence and draw insights on which strategies are more effective. Our code is available at https://github.com/YuyingZhao/LLM-influence-amplifier.

cs.SI↗

arXiv2024

Incompressibility and spectral gaps of random circuits

Random reversible and quantum circuits form random walks on the alternating group $\mathrm{Alt}(2^n)$ and unitary group $\mathrm{SU}(2^n)$, respectively. Known bounds on the spectral gap for the $t$-th moment of these random walks have inverse-polynomial dependence in both $n$ and $t$. We prove that the gap for random reversible circuits is $Ω(n^{-3})$ for all $t\geq 1$, and the gap for random quantum circuits is $Ω(n^{-3})$ for $t \leq Θ(2^{n/2})$. These gaps are independent of $t$ in the respective regimes. We can further improve both gaps to $n^{-1}/\mathrm{polylog}(n, t)$ for $t\leq 2^{Θ(n)}$, which is tight up to polylog factors. Our spectral gap results have a number of consequences: 1) Random reversible circuits with $\mathcal{O}(n^4 t)$ gates form multiplicative-error $t$-wise independent (even) permutations for all $t\geq 1$; for $t \leq Θ(2^{n/6.1})$, we show that $\tilde{\mathcal{O}}(n^2 t)$ gates suffice. 2) Random quantum circuits with $\mathcal{O}(n^4 t)$ gates form multiplicative-error unitary $t$-designs for $t \leq Θ(2^{n/2})$; for $t\leq Θ(2^{2n/5})$, we show that $\tilde{\mathcal{O}}(n^2t)$ gates suffice. 3) The robust quantum circuit complexity of random circuits grows linearly for an exponentially long time, proving the robust Brown--Susskind conjecture [BS18,BCHJ+21]. Our spectral gap bounds are proven by reducing random quantum circuits to a more structured walk: a modification of the ``$\mathrm{PFC}$ ensemble'' from [MPSY24] together with an expander on the alternating group due to Kassabov [Kas07a], for which we give an efficient implementation using reversible circuits. In our reduction, we approximate the structured walk with local random circuits without losing the gap, which uses tools from the study of frustration-free Hamiltonians.

quant-ph↗

arXiv2024

WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking

While deep learning has revolutionized computer-aided drug discovery, the AI community has predominantly focused on model innovation and placed less emphasis on establishing best benchmarking practices. We posit that without a sound model evaluation framework, the AI community's efforts cannot reach their full potential, thereby slowing the progress and transfer of innovation into real-world drug discovery. Thus, in this paper, we seek to establish a new gold standard for small molecule drug discovery benchmarking, WelQrate. Specifically, our contributions are threefold: WelQrate Dataset Collection - we introduce a meticulously curated collection of 9 datasets spanning 5 therapeutic target classes. Our hierarchical curation pipelines, designed by drug discovery experts, go beyond the primary high-throughput screen by leveraging additional confirmatory and counter screens along with rigorous domain-driven preprocessing, such as Pan-Assay Interference Compounds (PAINS) filtering, to ensure the high-quality data in the datasets; WelQrate Evaluation Framework - we propose a standardized model evaluation framework considering high-quality datasets, featurization, 3D conformation generation, evaluation metrics, and data splits, which provides a reliable benchmarking for drug discovery experts conducting real-world virtual screening; Benchmarking - we evaluate model performance through various research questions using the WelQrate dataset collection, exploring the effects of different models, dataset quality, featurization methods, and data splitting strategies on the results. In summary, we recommend adopting our proposed WelQrate as the gold standard in small molecule drug discovery benchmarking. The WelQrate dataset collection, along with the curation codes, and experimental scripts are all publicly available at WelQrate.org.

cs.LG↗

arXiv2024

On fault tolerant single-shot logical state preparation and robust long-range entanglement

Preparing encoded logical states is the first step in a fault-tolerant quantum computation. Standard approaches based on concatenation or repeated measurement incur a significant time overhead. The Raussendorf-Bravyi-Harrington cluster state offers an alternative: a single-shot preparation of encoded states of the surface code, by means of a constant depth quantum circuit, followed by a single round of measurement and classical feedforward. In this work we generalize this approach and prove that single-shot logical state preparation can be achieved for arbitrary quantum LDPC codes. Our proof relies on a minimum-weight decoder and is based on a generalization of Gottesman's clustering-of-errors argument. As an application, we also prove single-shot preparation of the encoded GHZ state in arbitrary quantum LDPC codes. This shows that adaptive noisy constant depth quantum circuits are capable of generating generic robust long-range entanglement.

quant-ph↗

arXiv2024

Learning quantum states prepared by shallow circuits in polynomial time

We give a polynomial time algorithm that, given copies of an unknown quantum state $\vertψ\rangle=U\vert 0^n\rangle$ that is prepared by an unknown constant depth circuit $U$ on a finite-dimensional lattice, learns a constant depth quantum circuit that prepares $\vertψ\rangle$. The algorithm extends to the case when the depth of $U$ is $\mathrm{polylog}(n)$, with a quasi-polynomial run-time. The key new idea is a simple and general procedure that efficiently reconstructs the global state $\vertψ\rangle$ from its local reduced density matrices. As an application, we give an efficient algorithm to test whether an unknown quantum state on a lattice has low or high quantum circuit complexity.

quant-ph↗

arXiv2024

A generalized cycle benchmarking algorithm for characterizing mid-circuit measurements

Mid-circuit measurements (MCMs) are crucial ingredients in the development of fault-tolerant quantum computation. While there have been rapid experimental progresses in realizing MCMs, a systematic method for characterizing noisy MCMs is still under exploration. In this work we develop a cycle benchmarking (CB)-type algorithm to characterize noisy MCMs. The key idea is to use a joint Fourier transform on the classical and quantum registers and then estimate parameters in the Fourier space, analogous to Pauli fidelities used in CB-type algorithms for characterizing the Pauli noise channel of Clifford gates. Furthermore, we develop a theory of the noise learnability of MCMs, which determines what information can be learned about the noise model (in the presence of state preparation and terminating measurement (SPAM) noise) and what cannot, which shows that all learnable information can be learned using our algorithm. As an application, we show how to use the learned information to test the independence between measurement noise and state preparation noise in an MCM. Finally, we conduct numerical simulations to illustrate the practical applicability of the algorithm. Similar to other CB-type algorithms, we expect the algorithm to provide a useful toolkit that is of experimental interest.

quant-ph↗

arXiv2024

Quantum computational advantage with constant-temperature Gibbs sampling

A quantum system coupled to a bath at some fixed, finite temperature converges to its Gibbs state. This thermalization process defines a natural, physically-motivated model of quantum computation. However, whether quantum computational advantage can be achieved within this realistic physical setup has remained open, due to the challenge of finding systems that thermalize quickly, but are classically intractable. Here we consider sampling from the measurement outcome distribution of quantum Gibbs states at constant temperatures, and prove that this task demonstrates quantum computational advantage. We design a family of commuting local Hamiltonians (parent Hamiltonians of shallow quantum circuits) and prove that they rapidly converge to their Gibbs states under the standard physical model of thermalization (as a continuous-time quantum Markov chain). On the other hand, we show that no polynomial time classical algorithm can sample from the measurement outcome distribution by reducing to the classical hardness of sampling from noiseless shallow quantum circuits. The key step in the reduction is constructing a fault-tolerance scheme for shallow IQP circuits against input noise.

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arXiv2024

Edge Classification on Graphs: New Directions in Topological Imbalance

Recent years have witnessed the remarkable success of applying Graph machine learning (GML) to node/graph classification and link prediction. However, edge classification task that enjoys numerous real-world applications such as social network analysis and cybersecurity, has not seen significant advancement. To address this gap, our study pioneers a comprehensive approach to edge classification. We identify a novel `Topological Imbalance Issue', which arises from the skewed distribution of edges across different classes, affecting the local subgraph of each edge and harming the performance of edge classifications. Inspired by the recent studies in node classification that the performance discrepancy exists with varying local structural patterns, we aim to investigate if the performance discrepancy in topological imbalanced edge classification can also be mitigated by characterizing the local class distribution variance. To overcome this challenge, we introduce Topological Entropy (TE), a novel topological-based metric that measures the topological imbalance for each edge. Our empirical studies confirm that TE effectively measures local class distribution variance, and indicate that prioritizing edges with high TE values can help address the issue of topological imbalance. Based on this, we develop two strategies - Topological Reweighting and TE Wedge-based Mixup - to focus training on (synthetic) edges based on their TEs. While topological reweighting directly manipulates training edge weights according to TE, our wedge-based mixup interpolates synthetic edges between high TE wedges. Ultimately, we integrate these strategies into a novel topological imbalance strategy for edge classification: TopoEdge. Through extensive experiments, we demonstrate the efficacy of our proposed strategies on newly curated datasets and thus establish a new benchmark for (imbalanced) edge classification.

cs.LG↗

arXiv2024

Fairness and Diversity in Recommender Systems: A Survey

Recommender systems are effective tools for mitigating information overload and have seen extensive applications across various domains. However, the single focus on utility goals proves to be inadequate in addressing real-world concerns, leading to increasing attention to fairness-aware and diversity-aware recommender systems. While most existing studies explore fairness and diversity independently, we identify strong connections between these two domains. In this survey, we first discuss each of them individually and then dive into their connections. Additionally, motivated by the concepts of user-level and item-level fairness, we broaden the understanding of diversity to encompass not only the item level but also the user level. With this expanded perspective on user and item-level diversity, we re-interpret fairness studies from the viewpoint of diversity. This fresh perspective enhances our understanding of fairness-related work and paves the way for potential future research directions. Papers discussed in this survey along with public code links are available at https://github.com/YuyingZhao/Awesome-Fairness-and-Diversity-Papers-in-Recommender-Systems .

cs.IR↗

arXiv2024

Efficient approximate unitary designs from random Pauli rotations

We construct random walks on simple Lie groups that quickly converge to the Haar measure for all moments up to order $t$. Specifically, a step of the walk on the unitary or orthognoal group of dimension $2^{\mathsf n}$ is a random Pauli rotation $e^{\mathrm i \theta P /2}$. The spectral gap of this random walk is shown to be $\Omega(1/t)$, which coincides with the best previously known bound for a random walk on the permutation group on $\{0,1\}^{\mathsf n}$. This implies that the walk gives an $\varepsilon$-approximate unitary $t$-design in depth $O(\mathsf n t^2 + t \log 1/\varepsilon)d$ where $d=O(\log \mathsf n)$ is the circuit depth to implement $e^{\mathrm i \theta P /2}$. Our simple proof uses quadratic Casimir operators of Lie algebras.

quant-ph↗

arXiv2024

Learning shallow quantum circuits

Despite fundamental interests in learning quantum circuits, the existence of a computationally efficient algorithm for learning shallow quantum circuits remains an open question. Because shallow quantum circuits can generate distributions that are classically hard to sample from, existing learning algorithms do not apply. In this work, we present a polynomial-time classical algorithm for learning the description of any unknown $n$-qubit shallow quantum circuit $U$ (with arbitrary unknown architecture) within a small diamond distance using single-qubit measurement data on the output states of $U$. We also provide a polynomial-time classical algorithm for learning the description of any unknown $n$-qubit state $\lvert ψ\rangle = U \lvert 0^n \rangle$ prepared by a shallow quantum circuit $U$ (on a 2D lattice) within a small trace distance using single-qubit measurements on copies of $\lvert ψ\rangle$. Our approach uses a quantum circuit representation based on local inversions and a technique to combine these inversions. This circuit representation yields an optimization landscape that can be efficiently navigated and enables efficient learning of quantum circuits that are classically hard to simulate.

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arXiv2023

A Topological Perspective on Demystifying GNN-Based Link Prediction Performance

Graph Neural Networks (GNNs) have shown great promise in learning node embeddings for link prediction (LP). While numerous studies aim to improve the overall LP performance of GNNs, none have explored its varying performance across different nodes and its underlying reasons. To this end, we aim to demystify which nodes will perform better from the perspective of their local topology. Despite the widespread belief that low-degree nodes exhibit poorer LP performance, our empirical findings provide nuances to this viewpoint and prompt us to propose a better metric, Topological Concentration (TC), based on the intersection of the local subgraph of each node with the ones of its neighbors. We empirically demonstrate that TC has a higher correlation with LP performance than other node-level topological metrics like degree and subgraph density, offering a better way to identify low-performing nodes than using cold-start. With TC, we discover a novel topological distribution shift issue in which newly joined neighbors of a node tend to become less interactive with that node's existing neighbors, compromising the generalizability of node embeddings for LP at testing time. To make the computation of TC scalable, We further propose Approximated Topological Concentration (ATC) and theoretically/empirically justify its efficacy in approximating TC and reducing the computation complexity. Given the positive correlation between node TC and its LP performance, we explore the potential of boosting LP performance via enhancing TC by re-weighting edges in the message-passing and discuss its effectiveness with limitations. Our code is publicly available at https://github.com/YuWVandy/Topo_LP_GNN.

cs.LG↗

arXiv2022

The learnability of Pauli noise

Recently, several quantum benchmarking algorithms have been developed to characterize noisy quantum gates on today's quantum devices. A well-known issue in benchmarking is that not everything about quantum noise is learnable due to the existence of gauge freedom, leaving open the question of what information about noise is learnable and what is not, which has been unclear even for a single CNOT gate. Here we give a precise characterization of the learnability of Pauli noise channels attached to Clifford gates, showing that learnable information corresponds to the cycle space of the pattern transfer graph of the gate set, while unlearnable information corresponds to the cut space. This implies the optimality of cycle benchmarking, in the sense that it can learn all learnable information about Pauli noise. We experimentally demonstrate noise characterization of IBM's CNOT gate up to 2 unlearnable degrees of freedom, for which we obtain bounds using physical constraints. In addition, we give an attempt to characterize the unlearnable information by assuming perfect initial state preparation. However, based on the experimental data, we conclude that this assumption is inaccurate as it yields unphysical estimates, and we obtain a lower bound on state preparation noise.

quant-ph↗

arXiv2022

A polynomial-time classical algorithm for noisy random circuit sampling

We give a polynomial time classical algorithm for sampling from the output distribution of a noisy random quantum circuit in the regime of anti-concentration to within inverse polynomial total variation distance. This gives strong evidence that, in the presence of a constant rate of noise per gate, random circuit sampling (RCS) cannot be the basis of a scalable experimental violation of the extended Church-Turing thesis. Our algorithm is not practical in its current form, and does not address finite-size RCS based quantum supremacy experiments.

quant-ph↗

arXiv2022

Benchmarking near-term quantum computers via random circuit sampling

The increasing scale of near-term quantum hardware motivates the need for efficient noise characterization methods, since qubit and gate level techniques cannot capture crosstalk and correlated noise in many qubit systems. While scalable approaches, such as cycle benchmarking, are known for special classes of quantum circuits, the characterization of noise in general circuits with non-Clifford gates has been an unreachable task. We develop an algorithm that can sample-efficiently estimate the total amount of noise induced by a layer of arbitrary non-Clifford gates, including all crosstalks, and experimentally demonstrate the method on IBM Quantum hardware. Our algorithm is inspired by Google's quantum supremacy experiment and is based on random circuit sampling. In their paper, Google observed that their experimental linear cross entropy was consistent with a simple uncorrelated noise model, and claimed this coincidence indicated that the noise in their device was uncorrelated -- a key step in hardware development towards fault tolerance. As an application, we show that our result provides formal evidence to support such a conclusion.

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