SearcharxivSearch

arXiv subjects

Tzu-Ching Yen

Publications and source records attributed to Tzu-Ching Yen.

18 recordsLinked to original sources

Architectural and Inferential Inductive Biases For Exchangeable Sequence Modeling

Autoregressive models have emerged as a powerful framework for modeling exchangeable sequences - i.i.d. observations when conditioned on some latent factor - enabling direct modeling of uncertainty from missing data (rather than a latent). Motivated by the critical role posterior inference plays as a subroutine in decision-making (e.g., active learning, bandits), we study the inferential and architectural inductive biases that are most effective for exchangeable sequence modeling. For the inference stage, we highlight a fundamental limitation of the prevalent single-step generation approach: inability to distinguish between epistemic and aleatoric uncertainty. Instead, a long line of works in Bayesian statistics advocates for multi-step autoregressive generation; we demonstrate this "correct approach" enables superior uncertainty quantification that translates into better performance on downstream decision-making tasks. This naturally leads to the next question: which architectures are best suited for multi-step inference? We identify a subtle yet important gap between recently proposed Transformer architectures for exchangeable sequences (Muller et al., 2022; Nguyen & Grover, 2022; Ye & Namkoong, 2024), and prove that they in fact cannot guarantee exchangeability despite introducing significant computational overhead. We illustrate our findings using controlled synthetic settings, demonstrating how custom architectures can significantly underperform standard causal masks, underscoring the need for new architectural innovations.

cs.LG

Quantum Measurement for Quantum Chemistry on a Quantum Computer

Quantum chemistry is among the most promising applications of quantum computing, offering the potential to solve complex electronic structure problems more efficiently than classical approaches. A critical component of any quantum algorithm is the measurement step, where the desired properties are extracted from a quantum computer. This review focuses on recent advancements in quantum measurement techniques tailored for quantum chemistry, particularly within the second quantized framework suitable for current and near-term quantum hardware. We provide a comprehensive overview of measurement strategies developed primarily for the Variational Quantum Eigensolver (VQE) and its derivatives. These strategies address the inherent challenges posed by complexity of the electronic Hamiltonian operator. Additionally, we examine methods for estimating excited states and one- and two-electron properties, extending the applicability of quantum algorithms to broader chemical phenomena. Key aspects of the review include approaches for constructing measurement operators with reduced classical preprocessing and quantum implementation costs, techniques to minimize the number of measurements required for a given accuracy, and error mitigation strategies that leverage symmetries and other properties of the measurement operators. Furthermore, we explore measurement schemes rooted in Quantum Phase Estimation (QPE), which are expected to become viable with the advent of fault-tolerant quantum computing. This review emphasizes foundational concepts and methodologies rather than numerical benchmarks, serving as a resource for researchers aiming to enhance the efficiency and accuracy of quantum measurements in quantum chemistry.

quant-ph

Extension of exactly-solvable Hamiltonians using symmetries of Lie algebras

Exactly-solvable Hamiltonians that can be diagonalized using relatively simple unitary transformations are of great use in quantum computing. They can be employed for decomposition of interacting Hamiltonians either in Trotter-Suzuki approximations of the evolution operator for the quantum phase estimation algorithm, or in the quantum measurement problem for the variational quantum eigensolver. One of the typical forms of exactly solvable Hamiltonians is a linear combination of operators forming a modest size Lie algebra. Very frequently such linear combinations represent non-interacting Hamiltonians and thus are of limited interest for describing interacting cases. Here we propose the extension where coefficients in these combinations are substituted by polynomials of the Lie algebra symmetries. This substitution results in a more general class of solvable Hamiltonians and for qubit algebras is related to the recently proposed non-contextual Pauli Hamiltonians. In fermionic problems, this substitution leads to Hamiltonians with eigenstates that are single Slater determinants but with different sets of single-particle states for different eigenstates. The new class of solvable Hamiltonians can be measured efficiently using quantum circuits with gates that depend on the result of a mid-circuit measurement of the symmetries.

quant-ph

Assessment of various Hamiltonian partitionings for the electronic structure problem on a quantum computer using the Trotter approximation

Solving the electronic structure problem via unitary evolution of the electronic Hamiltonian is one of the promising applications of digital quantum computers. One of the practical strategies to implement the unitary evolution is via Trotterization, where a sequence of short-time evolutions of fast-forwardable (i.e. efficiently diagonalizable) Hamiltonian fragments is used. Given multiple choices of possible Hamiltonian decompositions to fast-forwardable fragments, the accuracy of the Hamiltonian evolution depends on the choice of the fragments. We assess efficiency of multiple Hamiltonian partitioning techniques using fermionic and qubit algebras for the Trotterization. Use of symmetries of the electronic Hamiltonian and its fragments significantly reduces the Trotter error. This reduction makes fermionic-based partitioning Trotter errors lower compared to those in qubit-based techniques. However, from the simulation-cost standpoint, fermionic methods tend to introduce quantum circuits with a greater number of T-gates at each Trotter step and thus are more computationally expensive compared to their qubit counterparts.

quant-ph

Online Label Shift: Optimal Dynamic Regret meets Practical Algorithms

This paper focuses on supervised and unsupervised online label shift, where the class marginals $Q(y)$ varies but the class-conditionals $Q(x|y)$ remain invariant. In the unsupervised setting, our goal is to adapt a learner, trained on some offline labeled data, to changing label distributions given unlabeled online data. In the supervised setting, we must both learn a classifier and adapt to the dynamically evolving class marginals given only labeled online data. We develop novel algorithms that reduce the adaptation problem to online regression and guarantee optimal dynamic regret without any prior knowledge of the extent of drift in the label distribution. Our solution is based on bootstrapping the estimates of \emph{online regression oracles} that track the drifting proportions. Experiments across numerous simulated and real-world online label shift scenarios demonstrate the superior performance of our proposed approaches, often achieving 1-3\% improvement in accuracy while being sample and computationally efficient. Code is publicly available at https://github.com/acmi-lab/OnlineLabelShift.

stat.ML

Improving quantum measurements by introducing "ghost" Pauli products

Reducing the number of measurements required to estimate the expectation value of an observable is crucial for the variational quantum eigensolver to become competitive with state-of-the-art classical algorithms. To measure complicated observables such as a molecular electronic Hamiltonian, one of the common strategies is to partition the observable into linear combinations (fragments) of mutually commutative Pauli products. The total number of measurements for obtaining the expectation value is then proportional to the sum of variances of individual fragments. We propose a method that lowers individual fragment variances by modifying the fragments without changing the total observable expectation value. Our approach is based on adding Pauli products ("ghosts") that are compatible with members of multiple fragments. The total expectation value does not change because a sum of coefficients for each "ghost" Pauli product introduced to several fragments is zero. Yet, these additions change individual fragment variances because of the non-vanishing contributions of "ghost" Pauli products within each fragment. The proposed algorithm minimizes individual fragment variances using a classically efficient approximation of the quantum wavefunction for variance estimations. Numerical tests on a few molecular electronic Hamiltonian expectation values show several-fold reductions in the number of measurements in the "ghost" Pauli algorithm compared to those in the other recently developed techniques.

quant-ph

Fidelity overhead for non-local measurements in variational quantum algorithms

Measuring quantum observables by grouping terms that can be rotated to sums of only products of Pauli $\hat z$ operators (Ising form) is proven to be efficient in near term quantum computing algorithms. This approach requires extra unitary transformations to rotate the state of interest so that the measurement of a fragment's Ising form would be equivalent to measurement of the fragment for the unrotated state. These extra rotations allow one to perform a fewer number of measurements by grouping more terms into the measurable fragments with a lower overall estimator variance. However, previous estimations of the number of measurements did not take into account non-unit fidelity of quantum gates implementing the additional transformations. Through a circuit fidelity reduction, additional transformations introduce extra uncertainty and increase the needed number of measurements. Here we consider a simple model for errors introduced by additional gates needed in schemes involving grouping of commuting Pauli products. For a set of molecular electronic Hamiltonians, we confirm that the numbers of measurements in schemes using non-local qubit rotations are still lower than those in their local qubit rotation counterparts, even after accounting for uncertainties introduced by additional gates.

quant-ph

Deterministic improvements of quantum measurements with grouping of compatible operators, non-local transformations, and covariance estimates

Obtaining the expectation value of an observable on a quantum computer is a crucial step in the variational quantum algorithms. For complicated observables such as molecular electronic Hamiltonians, a common strategy is to present the observable as a linear combination of measurable fragments. The main problem of this approach is a large number of measurements required for accurate sampling of the observable's expectation value. We consider several partitioning schemes based on grouping of commuting multi-qubit Pauli products with the goal of minimizing the number of measurements. Three main directions are explored: 1) grouping commuting operators using the greedy approach, 2) involving non-local unitary transformations for measuring, and 3) taking advantage of compatibility of some Pauli products with several measurable groups. The last direction gives rise to a general framework that not only provides improvements over previous methods but also connects measurement grouping approaches with recent advances in techniques of shadow tomography. Following this direction, we develop two new measurement schemes that achieve a severalfold reduction in the number of measurements for a set of model molecules compared to previous state-of-the-art methods.

quant-ph

Analytic gradients in variational quantum algorithms: Algebraic extensions of the parameter-shift rule to general unitary transformations

Optimization of unitary transformations in Variational Quantum Algorithms benefits highly from efficient evaluation of cost function gradients with respect to amplitudes of unitary generators. We propose several extensions of the parametric-shift-rule to formulating these gradients as linear combinations of expectation values for generators with general eigen-spectrum (i.e. with more than two eigenvalues). Our approaches are exact and do not use any auxiliary qubits, instead they rely on a generator eigen-spectrum analysis. Two main directions in the parametric-shift-rule extensions are 1) polynomial expansion of the exponential unitary operator based on a limited number of different eigenvalues in the generator and 2) decomposition of the generator as a linear combination of low-eigenvalue operators (e.g. operators with only 2 or 3 eigenvalues). These techniques have a range of scalings for the number of needed expectation values with the number of generator eigenvalues from quadratic (for polynomial expansion) to linear and even $\log_2$ (for generator decompositions). This allowed us to propose efficient differentiation schemes superior to previous approaches for commonly used 2-qubit transformations (e.g. match-gates, transmon and fSim gates) and $\hat S^2$-conserving fermionic operators for the variational quantum eigensolver.

quant-ph

Cartan sub-algebra approach to efficient measurements of quantum observables

An arbitrary operator corresponding to a physical observable cannot be measured in a single measurement on currently available quantum hardware. To obtain the expectation value of the observable, one needs to partition its operator to measurable fragments. However, the observable and its fragments generally do not share any eigenstates, and thus the number of measurements needed to obtain the expectation value of the observable can grow rapidly even when the wavefunction prepared is close to an eigenstate of the observable. We provide a unified Lie algebraic framework for developing efficient measurement schemes for quantum observables, it is based on two elements: 1) embedding the observable operator in a Lie algebra and 2) transforming Lie algebra elements into those of a Cartan sub-algebra (CSA) using unitary operators. The CSA plays the central role because all its elements are mutually commutative and thus can be measured simultaneously. We illustrate the framework on measuring expectation values of Hamiltonians appearing in the Variational Quantum Eigensolver approach to quantum chemistry. The CSA approach puts many recently proposed methods for the measurement optimization within a single framework, and allows one not only to reduce the number of measurable fragments but also the total number of measurements.

quant-ph

How to define quantum mean-field solvable Hamiltonians using Lie algebras

Necessary and sufficient conditions for quantum Hamiltonians to be exactly solvable within mean-field theories have not been formulated so far. To resolve this problem, first, we define what mean-field theory is, independently of a Hamiltonian realization in a particular set of operators. Second, using a Lie-algebraic framework we formulate a criterion for a Hamiltonian to be mean-field solvable. The criterion is applicable for both distinguishable and indistinguishable particle cases. For the electronic Hamiltonians, our approach reveals the existence of mean-field solvable Hamiltonians of higher fermionic operator powers than quadratic. Some of the mean-field solvable Hamiltonians require different sets of quasi-particle rotations for different eigenstates, which reflects a more complicated structure of such Hamiltonians.

quant-ph

Tequila: A platform for rapid development of quantum algorithms

Variational quantum algorithms are currently the most promising class of algorithms for deployment on near-term quantum computers. In contrast to classical algorithms, there are almost no standardized methods in quantum algorithmic development yet, and the field continues to evolve rapidly. As in classical computing, heuristics play a crucial role in the development of new quantum algorithms, resulting in high demand for flexible and reliable ways to implement, test, and share new ideas. Inspired by this demand, we introduce tequila, a development package for quantum algorithms in python, designed for fast and flexible implementation, prototyping, and deployment of novel quantum algorithms in electronic structure and other fields. Tequila operates with abstract expectation values which can be combined, transformed, differentiated, and optimized. On evaluation, the abstract data structures are compiled to run on state-of-the-art quantum simulators or interfaces.

quant-ph

Measurement Optimization in the Variational Quantum Eigensolver Using a Minimum Clique Cover

Solving the electronic structure problem using the Variational Quantum Eigensolver (VQE) technique involves measurement of the Hamiltonian expectation value. Current hardware can perform only projective single-qubit measurements, and thus, the Hamiltonian expectation value is obtained by measuring parts of the Hamiltonian rather than the full Hamiltonian. This restriction makes the measurement process inefficient because the number of terms in the Hamiltonian grows as $O(N^4)$ with the size of the system, $N$. To optimize VQE measurement one can try to group as many Hamiltonian terms as possible for their simultaneous measurement. Single-qubit measurements allow one to group only the terms that commute within corresponding single-qubit subspaces or qubit-wise commuting. We found that qubit-wise commutativity between the Hamiltonian terms can be expressed as a graph and the problem of the optimal grouping is equivalent of finding a minimum clique cover (MCC) for the Hamiltonian graph. The MCC problem is NP-hard but there exist several polynomial heuristic algorithms to solve it approximately. Several of these heuristics were tested in this work for a set of molecular electronic Hamiltonians. On average, grouping qubit-wise commuting terms reduced the number of operators to measure three times compared to the total number of terms in the considered Hamiltonians.

quant-ph

Measuring all compatible operators in one series of a single-qubit measurements using unitary transformations

The Variational Quantum Eigensolver approach to the electronic structure problem on a quantum computer involves measurement of the Hamiltonian expectation value. Formally, quantum mechanics allows one to measure all mutually commuting or compatible operators simultaneously. Unfortunately, the current hardware permits measuring only a much more limited subset of operators that share a common tensor product eigen-basis. We introduce unitary transformations that transform any fully commuting group of operators to a group that can be measured on current hardware. These unitary operations can be encoded as a sequence of Clifford gates and let us not only measure much larger groups of terms but also to obtain these groups efficiently on a classical computer. The problem of finding the minimum number of fully commuting groups of terms covering the whole Hamiltonian is found to be equivalent to the minimum clique cover problem for a graph representing Hamiltonian terms as vertices and commutativity between them as edges. Tested on few molecular electronic Hamiltonians with up to 50 thousand terms, the introduced technique allows for the reduction of the number of separately measurable operator groups down to few hundreds, thus achieving up to 2 orders of magnitude reduction. It was also shown that this gain scales at least linearly with the number of qubits.

quant-ph

Unitary partitioning approach to the measurement problem in the Variational Quantum Eigensolver method

To obtain estimates of electronic energies, the Variational Quantum Eigensolver (VQE) technique performs separate measurements for multiple parts of the system Hamiltonian. Current quantum hardware is restricted to projective single-qubit measurements, and thus, only parts of the Hamiltonian which form mutually qubit-wise commuting groups can be measured simultaneously. The number of such groups in the electronic structure Hamiltonians grows as $N^4$, where $N$ is the number of qubits, and thus puts serious restrictions on the size of the systems that can be studied. Using a partitioning of the system Hamiltonian as a linear combination of unitary operators we found a circuit formulation of the VQE algorithm that allows one to measure a group of fully anti-commuting terms of the Hamiltonian in a single series of single-qubit measurements. Numerical comparison of the unitary partitioning to previously used grouping of Hamiltonian terms based on their qubit-wise commutativity shows an $N$-fold reduction in the number of measurable groups.

quant-ph

Exact and approximate symmetry projectors for the electronic structure problem on a quantum computer

Solving the electronic structure problem on a universal-gate quantum computer within the variational quantum eigensolver (VQE) methodology requires constraining the search procedure to a subspace defined by relevant physical symmetries. Ignoring symmetries results in convergence to the lowest eigenstate of the Fock space for the second quantized electronic Hamiltonian. Moreover, this eigenstate can be symmetry broken due to limitations of the wavefunction ansatz. To address this VQE problem, we introduce and assess methods of exact and approximate projection operators to irreducible eigen-subspaces of available physical symmetries. Feasibility of symmetry projection operators in the VQE framework is discussed, and their efficiency is compared with symmetry constraint optimization procedures. Generally, projectors introduce higher numbers of terms for VQE measurement compared to the constraint approach. On the other hand, the projection formalism improves accuracy of the variational wavefunction ansatz without introducing additional unitary transformations, which is beneficial for reducing depths of quantum circuits.

quant-ph

Revising measurement process in the variational quantum eigensolver: Is it possible to reduce the number of separately measured operators?

Current implementations of the Variational Quantum Eigensolver (VQE) technique for solving the electronic structure problem involve splitting the system qubit Hamiltonian into parts whose elements commute within their single qubit subspaces. The number of such parts rapidly grows with the size of the molecule, this increases the uncertainty in the measurement of the energy expectation value because elements from different parts need to be measured independently. To address this problem we introduce a more efficient partitioning of the qubit Hamiltonian using fewer parts that need to be measured separately. The new partitioning scheme is based on two ideas: 1) grouping terms into parts whose eigenstates have a single-qubit product structure, and 2) devising multi-qubit unitary transformations for the Hamiltonian or its parts to produce less entangled operators. The first condition allows the new parts to be measured in the number of involved qubit consequential one-particle measurements. Advantages of the new partitioning scheme resulting in several-fold reduction of separately measured terms are illustrated on the H2 and LiH problems.

quant-ph

Qubit coupled-cluster method: A systematic approach to quantum chemistry on a quantum computer

A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry problems on a quantum computer. Although being exact in the limit of including all possible coupled-cluster excitations, practically, the accuracy of this approach depends on how many and what kind of terms are included in the wavefunction parametrization. Another difficulty of UCC is a growth of the number of simultaneously entangled qubits even at the fixed fermionic excitation rank. Not all quantum computing architectures can cope with this growth. To address both problems we introduce a qubit coupled-cluster (QCC) method that starts directly in the qubit space and uses energy response estimates for ranking the importance of individual entanglers for the variational energy minimization. Also, we provide an exact factorization of a unitary rotation of more than two qubits to a product of two-qubit unitary rotations. Thus, the QCC method with the factorization technique can be limited to only two-qubit entanglement gates and allows for very efficient use of quantum resources in terms of the number of coupled-cluster operators. The method performance is illustrated by calculating ground-state potential energy curves of H$_2$ and LiH molecules with chemical accuracy, $\le 1$ kcal/mol.

quant-ph