arXiv subjects

Baptiste Claudon

Publications and source records attributed to Baptiste Claudon.

9 recordsLinked to original sources

arXiv2026

The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery

Integrating quantum mechanics into drug discovery marks a decisive shift from empirical trial-and-error toward quantitative precision. However, the prohibitive cost of ab initio molecular dynamics has historically forced a compromise between chemical accuracy and computational scalability. This paper identifies the convergence of High-Performance Computing (HPC), Machine Learning (ML), and Quantum Computing (QC) as the definitive solution to this bottleneck. While ML foundation models, such as FeNNix-Bio1, enable quantum-accurate simulations, they remain tethered to the inherent limits of classical data generation. We detail how High-Performance Quantum Computing (HPQC), utilizing hybrid QPU-GPU architectures, will serve as the ultimate accelerator for quantum chemistry data. By leveraging Hilbert space mapping, these systems can achieve true chemical accuracy while bypassing the heuristics of classical approximations. We show how this tripartite convergence optimizes the drug discovery pipeline, spanning from initial system preparation to ML-driven, high-fidelity simulations. Finally, we position quantum-enhanced sampling as the beyond GPU frontier for modeling reactive cellular systems and pioneering next-generation materials.

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arXiv2026

Logarithmic-depth quantum state preparation of polynomials

Quantum state preparation is a central primitive in many quantum algorithms, yet it is generally resource intensive, with efficient constructions known only for structured families of states. This work introduces a method for preparing quantum states whose amplitudes are given by a degree$-d$ polynomial, using circuits with logarithmic depth in the number $n$ of qubits and only $\mathcal O(n)$ ancilla qubits, improving previous approaches that required linear-depth circuits. The construction first relies on a block-encoding of an affine diagonal operator based on its Pauli-basis decomposition, which involves only $n$ terms. A modified linear-combination-of-unitaries (LCU) technique is introduced to implement this decomposition in logarithmic depth, together with a novel circuit for the EXACT-one oracle that flags basis states in which exactly one qubit is in the state $|1\rangle$. It then uses a generalized quantum eigenvalue transformation (GQET) to promote this affine operator to an arbitrary degree polynomial. Theoretical analysis and numerical simulations are reported along with a proof-of-principle implementation on a trapped-ion quantum processor using $14$ qubits and more than $500$ primitive quantum gates. Because polynomial approximations are ubiquitous in scientific computing, this construction provides a scalable and resource-efficient approach to quantum state preparation, further improving the potential of quantum algorithms in fields such as chemistry, physics, engineering, and finance.

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arXiv2026

Experimental Realization of the Markov Chain Monte Carlo Algorithm on a Quantum Computer

Quantum algorithms present a quadratically improved complexity over classical ones for certain sampling tasks. For instance, the Quantum Amplitude Estimation (QAE) algorithm promises to speedup the estimation of the mean of certain functions, given access to the quantum state corresponding to the probability distribution to be sampled from. Classically, samples are often obtained by running steps a Markov Chain. In this work, we experimentally use encodings of Markov chains to prepare quantum states and run a quantum Markov Chain Monte Carlo algorithm (qMCMC) on Quantinuum's H2 and Helios quantum computers. We demonstrate that it is possible to obtain accurate results on current Noisy Intermediate Scale Quantum (NISQ) hardware, operating directly on the physical qubits.

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arXiv2025

Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension

First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic instead of quartic computational scaling of two-electron interactions. However, existing schemes employ uniform discretizations, so the resolution required to capture electron-nuclear cusps in high-density regions oversamples low-density regions, wasting computational resources. We address this by deploying non-uniform, molecule-adaptive grids that concentrate points where electronic density is high. Using Voronoi partitions of these grids, the molecular Hamiltonian is expressed in a Hermitian form and in a transcorrelated, isospectral form that eliminates Coulomb singularities and yields cusp-free eigenfunctions. Both formulations slot naturally into quantum eigenvalue solvers: Hermitian Quantum Phase Estimation (QPE) and the recent generalised Quantum Eigenvalue Estimation (QEVE) protocol for its non-Hermitian, transcorrelated counterpart. Numerical validation on benchmark systems confirms that this non-heuristic ab initio framework offers a promising path for accurate ground-state chemistry on quantum hardware.

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arXiv2025

Quantum Circuits for the Metropolis-Hastings Algorithm

Szegedy's quantization of a reversible Markov chain provides a quantum walk whose spectral gap is quadratically larger than that of the classical walk. Quantum computers are therefore expected to provide a speedup of Metropolis-Hastings (MH) simulations. Existing generic methods to implement the quantum walk require coherently computing the transition probabilities of the underlying Markov kernel. However, reversible computing methods require a number of qubits that scales with the complexity of the computation. This overhead is undesirable in near-term fault-tolerant quantum computing, where few logical qubits are available. In this work, we present a Szegedy quantum walk construction which follows the classical proposal-acceptance logic, and does not require further reversible computing methods. We also compare this construction with an alternative to Szegedy's approach which also provides a quadratic gap amplification. Since each step of the quantum walks uses a constant number of proposal and acceptance steps, we expect the end-to-end quadratic speedup to hold for MH Markov Chain Monte-Carlo simulations.

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arXiv2025

Quantum Speedup for Nonreversible Markov Chains

Quantum algorithms can potentially solve a handful of problems more efficiently than their classical counterparts. In that context, it has been discussed that Markov chains problems could be solved significantly faster using quantum computing. Indeed, previous work suggests that quantum computers could accelerate sampling from the stationary distribution of reversible Markov chains. However, in practice, certain physical processes of interest are nonreversible in the probabilistic sense and reversible Markov chains can sometimes be replaced by more efficient nonreversible chains targeting the same stationary distribution. This study constructs Markov chain reversibilizations and develops quantum algorithmic techniques to accelerate nonreversible processes. Such an up-to-exponential quantum speedup goes beyond the predicted quadratic quantum acceleration for reversible chains and is likely to have a decisive impact on many applications ranging from statistics and machine learning to computational modeling in physics, chemistry, biology and finance.

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arXiv2024

A simple algorithm to reflect through eigenspaces of unitaries

Reflections are omnipresent tools in quantum algorithms. We consider the task of reflecting through the eigenspace of an implementable unitary. Such reflections are generally designed using phase estimation or linear combination of unitaries. These methods have size and depth that scale favorably with the desired precision and the spectral gap of the unitary. However, they require a number of ancilla qubits that grows with both parameters. Here, we present a simple algorithm with the same size and depth scaling but requiring only a single ancilla qubit for all problem instances. As such, this algorithm is expected to become the reference method to reflect through eigenspaces of unitaries.

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arXiv2024

Polylogarithmic-depth controlled-NOT gates without ancilla qubits

Controlled operations are fundamental building blocks of quantum algorithms. Decomposing $n$-control-NOT gates ($C^n(X)$) into arbitrary single-qubit and CNOT gates, is a crucial but non-trivial task. This study introduces $C^n(X)$ circuits outperforming previous methods in the asymptotic and non-asymptotic regimes. Three distinct decompositions are presented: an exact one using one borrowed ancilla with a circuit depth $Θ\left(\log(n)^{3}\right)$, an approximating one without ancilla qubits with a circuit depth $\mathcal O \left(\log(n)^{3}\log(1/ε)\right)$ and an exact one with an adjustable-depth circuit which decreases with the number $m\leq n$ of ancilla qubits available as $O(log(2n/m)^3+log(m/2))$. The resulting exponential speedup is likely to have a substantial impact on fault-tolerant quantum computing by improving the complexities of countless quantum algorithms with applications ranging from quantum chemistry to physics, finance and quantum machine learning.

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arXiv2023

Greedy Gradient-free Adaptive Variational Quantum Algorithms on a Noisy Intermediate Scale Quantum Computer

Hybrid quantum-classical adaptive Variational Quantum Eigensolvers (VQE) hold the potential to outperform classical computing for simulating many-body quantum systems. However, practical implementations on current quantum processing units (QPUs) are challenging due to the noisy evaluation of a polynomially scaling number of observables, undertaken for operator selection and high-dimensional cost function optimization. We introduce an adaptive algorithm using analytic, gradient-free optimization, called Greedy Gradient-free Adaptive VQE (GGA-VQE). In addition to demonstrating the algorithm's improved resilience to statistical sampling noise in the computation of simple molecular ground states, we execute GGA-VQE on a 25-qubit error-mitigated QPU by computing the ground state of a 25-body Ising model. Although hardware noise on the QPU produces inaccurate energies, our implementation outputs a parameterized quantum circuit yielding a favorable ground-state approximation. We demonstrate this by retrieving the parameterized operators calculated on the QPU and evaluating the resulting ansatz wave-function via noiseless emulation (i.e., hybrid observable measurement).

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