arXiv subjects

Po-Wei Huang

Publications and source records attributed to Po-Wei Huang.

14 recordsLinked to original sources

arXiv2026

Eigenstate Preparation Through Near-Optimal Eigenprobability Filtering

Quantum simulation is expected to be a main application of quantum computers with realistic utility in quantum chemistry, materials science and beyond. However, preparing excited or general eigenstates is a central challenge, particularly when the desired eigenvalue is not known in advance, or when the overlap with the initial state is insufficient. We introduce the Dominant Eigenstate Filtering via Eigenprobability Amplification and Thresholding (DEFEAT) algorithm that identifies and filters the eigenstate with the largest overlap with the supplied initial state. Our key observation is that we do not need prior knowledge of the target eigenvalue, as we construct efficient twirling superoperators that map initial states to eigenprobability density operators $ρ$, diagonal in the Hamiltonian eigenbasis and encoding its spectral weights, alongside its block-encoding implementation. Our crucial innovation is the quadratic amplification of probabilities via the factorisation $ρ=ρ_{\rm sqrt}^\daggerρ_{\rm sqrt}$, analogous to the recently introduced sum-of-squares spectral amplification (SOSSA), which we use here to amplify the separation between dominant and subdominant components. Thresholding then yields the dominant-eigenstate projector. Compared with conventional phase estimation, DEFEAT improves the dependence on the overlap with the initial state while requiring substantially fewer ancillary qubits. We prove that the query complexity of the filtering step is optimal up to logarithmic factors and establish a complementary lower bound for eigenstate preparation under purified query access to $ρ$. We validate in numerical simulations that the convergence rate of DEFEAT matches our theoretical results. Our results provide a general eigenvalue-agnostic primitive for dominant eigenstate filtering and preparation, and for estimating properties of dominant eigenstates.

quant-ph↗

arXiv2026

Fullqubit alchemist: Quantum algorithm for alchemical free energy calculations

Accurately computing the free energies of biological processes is a cornerstone of computer-aided drug design, but it is a daunting task. The need to sample vast conformational spaces and account for entropic contributions makes the estimation of binding free energies very expensive. While classical methods, such as thermodynamic integration and alchemical free energy calculations, have significantly contributed to reducing computational costs, they still face limitations in terms of efficiency and scalability. We tackle this through a quantum algorithm for the estimation of free energy differences by adapting the existing Liouvillian approach and introducing several key algorithmic improvements. We directly implement the Liouvillian operator and provide an efficient description of electronic forces acting on both nuclear and electronic particles on the quantum ground state potential energy surface. This leads to super-polynomial runtime scaling improvements in the precision of our Liouvillian simulation approach and quadratic improvements in the scaling with the number of particles relative to prior quantum algorithms. Second, our algorithm calculates free energy differences via a fully quantum implementation of thermodynamic integration and alchemy, thereby foregoing expensive entropy estimation subroutines used in prior works. Our results open new avenues towards the application of quantum computers in drug discovery.

quant-ph↗

arXiv2026

Quantum enhanced rare event discovery and sampling

Financial crashes, cascading failures in infrastructure, and critical errors in AI systems are frequently triggered by events that occur with extremely small probability. Efficiently discovering and sampling events with probability below a threshold is therefore of critical interest. Yet this task is highly non-trivial using existing classical or quantum methods. Being rare, such events require an immense sampling overhead to collect sufficient data samples. Moreover, because the rare events are not known in advance, they cannot be flagged for amplification using standard techniques. Here, we introduce a quantum algorithm for rare-event discovery and sampling without first learning which events are rare. The algorithm achieves the optimal quantum scaling with the rarity threshold. We further demonstrate that this can achieve a quadratic speedup for heavy-tailed systems whose tail has nonvanishing total mass, and translates into a robust polynomial speedup for stationary stochastic processes, with the exponent determined by its entropy-rate structure.

quant-ph↗

arXiv2026

Accelerating Inference for Multilayer Neural Networks with Quantum Computers

Fault-tolerant Quantum Processing Units (QPUs) promise to deliver exponential speed-ups in select computational tasks, yet their integration into modern deep learning pipelines remains unclear. In this work, we take a step towards bridging this gap by presenting the first fully-coherent quantum implementation of a multilayer neural network with non-linear activation functions. Our constructions mirror widely used deep learning architectures based on ResNet, and consist of residual blocks with multi-filter 2D convolutions, sigmoid activations, skip-connections, and layer normalizations. We analyse the complexity of inference for networks under three quantum data access regimes. Without any assumptions, we establish a quadratic speedup over classical methods for shallow bilinear-style networks. With efficient quantum access to the weights, we obtain a quartic speedup over classical methods. With efficient quantum access to both the inputs and the network weights, we prove that a network with an $N$-dimensional vectorized input, $k$ residual block layers, and a final residual-linear-pooling layer can be implemented with an error of $ε$ with $O(\text{polylog}(N/ε)^k)$ inference cost.

quant-ph↗

arXiv2026

QKAN: quantum Kolmogorov-Arnold networks with applications in machine learning and multivariate state preparation

We introduce quantum Kolmogorov-Arnold networks (QKAN), a quantum algorithmic framework inspired by the recently proposed Kolmogorov-Arnold Networks (KAN). QKAN inherits the compositional structure of KAN and is based on block-encodings, constructed recursively from a single layer using quantum singular value transformation. We demonstrate the algorithmic utility of QKAN in two applications. First, we introduce and analyze QKAN as a quantum learning model, treating the eigenvalues of block-encoded matrices as neurons and applying parametrized activation functions on the edges of the network. We show that QKAN is a wide-and-shallow neural architecture, where shallow depth is compensated by exponentially wide layers whenever efficient block-encodings of inputs are available. We further discuss how to parametrize and train QKAN using parametrized quantum circuits and quantum linear algebra subroutines. Second, we demonstrate that QKAN can serve as a multivariate quantum state-preparation protocol for functions with shallow compositional structure. We demonstrate this by efficiently preparing a multivariate Gaussian quantum state using a two-layer QKAN. Looking forward, we anticipate that QKAN's compositional and modular design will enable new applications in quantum machine learning and quantum state preparation.

quant-ph↗

arXiv2026

Low-depth amplitude estimation via statistical eigengap estimation

Amplitude estimation, in its original form, is formulated as phase estimation upon the Grover iterate. Subsequent improvements to the algorithm have eliminated the need for phase estimation and introduced low-depth variants that trade speedups for lower circuit depth. We make the key observation that amplitude estimation is equivalent to estimating the energy gap of an effective Hamiltonian, whereby discrete-time evolution is generated by amplitude amplification. This enables us to develop an amplitude estimation algorithm for both Heisenberg-limited and low-depth circuit regimes, inspired by statistical phase estimation techniques developed for early fault-tolerant ground-state energy estimation. In the Heisenberg-limited regime, our approach achieves performance comparable to state-of-the-art methods while using simplified classical post-processing. In the low-depth regime, it obtains optimal query--depth tradeoffs up to polylogarithmic factors, with provable guarantees and improved empirical performance over prior approaches. The resulting protocol is ancilla-free and requires only standard Grover reflections. Due to its flexibility, generality, and robustness, we expect our approach to be a key enabler for a broad range of early fault-tolerant applications.

quant-ph↗

arXiv2026

Classical combinations of quantum states for solving banded circulant linear systems

Solving linear systems is of great importance in numerous fields. Proposed quantum algorithms for preparing solutions for linear systems include the HHL algorithm with subsequent refinements and variational methods. Circulant linear systems appear in many physics-related differential equations. An interesting case is banded circulant linear systems whose non-zero terms are within distance K of the main diagonal. For these systems, we propose an approach based on the classical combination of quantum states (CQS) method relying on convex optimization against the available analytical solution. From decompositions into cyclic permutations, the solution can be approximately represented by a classical combination of a polynomial number of quantum states. We validate our methods using classical simulations as well as execution on an IBM quantum computer. While in the setting of this paper, efficient classical algorithms are available, our results demonstrate the potential applicability of the CQS method for solving physics problems such as heat transfer.

quant-ph↗

arXiv2025

Learning Human-Like RL Agents Through Trajectory Optimization With Action Quantization

Human-like agents have long been one of the goals in pursuing artificial intelligence. Although reinforcement learning (RL) has achieved superhuman performance in many domains, relatively little attention has been focused on designing human-like RL agents. As a result, many reward-driven RL agents often exhibit unnatural behaviors compared to humans, raising concerns for both interpretability and trustworthiness. To achieve human-like behavior in RL, this paper first formulates human-likeness as trajectory optimization, where the objective is to find an action sequence that closely aligns with human behavior while also maximizing rewards, and adapts the classic receding-horizon control to human-like learning as a tractable and efficient implementation. To achieve this, we introduce Macro Action Quantization (MAQ), a human-like RL framework that distills human demonstrations into macro actions via Vector-Quantized VAE. Experiments on D4RL Adroit benchmarks show that MAQ significantly improves human-likeness, increasing trajectory similarity scores, and achieving the highest human-likeness rankings among all RL agents in the human evaluation study. Our results also demonstrate that MAQ can be easily integrated into various off-the-shelf RL algorithms, opening a promising direction for learning human-like RL agents. Our code is available at https://rlg.iis.sinica.edu.tw/papers/MAQ.

cs.AI↗

arXiv2025

OptionZero: Planning with Learned Options

Planning with options -- a sequence of primitive actions -- has been shown effective in reinforcement learning within complex environments. Previous studies have focused on planning with predefined options or learned options through expert demonstration data. Inspired by MuZero, which learns superhuman heuristics without any human knowledge, we propose a novel approach, named OptionZero. OptionZero incorporates an option network into MuZero, providing autonomous discovery of options through self-play games. Furthermore, we modify the dynamics network to provide environment transitions when using options, allowing searching deeper under the same simulation constraints. Empirical experiments conducted in 26 Atari games demonstrate that OptionZero outperforms MuZero, achieving a 131.58% improvement in mean human-normalized score. Our behavior analysis shows that OptionZero not only learns options but also acquires strategic skills tailored to different game characteristics. Our findings show promising directions for discovering and using options in planning. Our code is available at https://rlg.iis.sinica.edu.tw/papers/optionzero.

cs.AI↗

arXiv2025

Quantum algorithm for large-scale market equilibrium computation

Classical algorithms for market equilibrium computation such as proportional response dynamics face scalability issues with Internet-based applications such as auctions, recommender systems, and fair division, despite having an almost linear runtime in terms of the product of buyers and goods. In this work, we provide the first quantum algorithm for market equilibrium computation with sub-linear performance. Our algorithm provides a polynomial runtime speedup in terms of the product of the number of buyers and goods while reaching the same optimization objective value as the classical algorithm. Numerical simulations of a system with 16384 buyers and goods support our theoretical results that our quantum algorithm provides a significant speedup.

quant-ph↗

arXiv2024

Concept learning of parameterized quantum models from limited measurements

Classical learning of the expectation values of observables for quantum states is a natural variant of learning quantum states or channels. While learning-theoretic frameworks establish the sample complexity and the number of measurement shots per sample required for learning such statistical quantities, the interplay between these two variables has not been adequately quantified before. In this work, we take the probabilistic nature of quantum measurements into account in classical modelling and discuss these quantities under a single unified learning framework. We provide provable guarantees for learning parameterized quantum models that also quantify the asymmetrical effects and interplay of the two variables on the performance of learning algorithms. These results show that while increasing the sample size enhances the learning performance of classical machines, even with single-shot estimates, the improvements from increasing measurements become asymptotically trivial beyond a constant factor. We further apply our framework and theoretical guarantees to study the impact of measurement noise on the classical surrogation of parameterized quantum circuit models. Our work provides new tools to analyse the operational influence of finite measurement noise in the classical learning of quantum systems.

quant-ph↗

arXiv2024

Nitrogen-containing Surface Ligands Lead to False Positives for Photofixation of N$_2$ on Metal Oxide Nanocrystals: An Experimental and Theoretical Study

Many ligands commonly used to prepare nanoparticle catalysts with precise nanoscale features contain nitrogen (e.g., oleylamine); here, we found that the use of nitrogen-containing ligands during the synthesis of metal oxide nanoparticle catalysts substantially impacted product analysis during photocatalytic studies. We confirmed these experimental results via hybrid Density Functional Theory computations of the materials' electronic properties to evaluate their viability as photocatalysts for nitrogen reduction. This nitrogen ligand contamination, and subsequent interference in photocatalytic studies, is avoidable through the careful design of synthetic pathways that exclude nitrogen-containing constituents. This result highlights the urgent need for careful evaluation of catalyst synthesis protocols, as contamination by nitrogen-containing ligands may go unnoticed since the presence of nitrogen is often not detected or probed.

physics.chem-ph↗

arXiv2024

MiniZero: Comparative Analysis of AlphaZero and MuZero on Go, Othello, and Atari Games

This paper presents MiniZero, a zero-knowledge learning framework that supports four state-of-the-art algorithms, including AlphaZero, MuZero, Gumbel AlphaZero, and Gumbel MuZero. While these algorithms have demonstrated super-human performance in many games, it remains unclear which among them is most suitable or efficient for specific tasks. Through MiniZero, we systematically evaluate the performance of each algorithm in two board games, 9x9 Go and 8x8 Othello, as well as 57 Atari games. For two board games, using more simulations generally results in higher performance. However, the choice of AlphaZero and MuZero may differ based on game properties. For Atari games, both MuZero and Gumbel MuZero are worth considering. Since each game has unique characteristics, different algorithms and simulations yield varying results. In addition, we introduce an approach, called progressive simulation, which progressively increases the simulation budget during training to allocate computation more efficiently. Our empirical results demonstrate that progressive simulation achieves significantly superior performance in two board games. By making our framework and trained models publicly available, this paper contributes a benchmark for future research on zero-knowledge learning algorithms, assisting researchers in algorithm selection and comparison against these zero-knowledge learning baselines. Our code and data are available at https://rlg.iis.sinica.edu.tw/papers/minizero.

cs.AI↗

arXiv2024

Post-variational quantum neural networks

Hybrid quantum-classical computing in the noisy intermediate-scale quantum (NISQ) era with variational algorithms can exhibit barren plateau issues, causing difficult convergence of gradient-based optimization techniques. In this paper, we discuss "post-variational strategies", which shift tunable parameters from the quantum computer to the classical computer, opting for ensemble strategies when optimizing quantum models. We discuss various strategies and design principles for constructing individual quantum circuits, where the resulting ensembles can be optimized with convex programming. Further, we discuss architectural designs of post-variational quantum neural networks and analyze the propagation of estimation errors throughout such neural networks. Finally, we show that empirically, post-variational quantum neural networks using our architectural designs can potentially provide better results than variational algorithms and performance comparable to that of two-layer neural networks.

quant-ph↗