Searcharxiv⌕ Search

arXiv subjects

Mathieu Garrigues

Publications and source records attributed to Mathieu Garrigues.

3 recordsLinked to original sources

Neutral-atom quantum features as complementary structural encodings for graph learning

Structural descriptors provide graph neural networks (GNNs) with positional and topological inductive biases. However, widely used classical encodings based on random walks or Laplacian spectra emphasize specific structural statistics of a graph, leaving room for alternative descriptors. Neutral-atom quantum processing units (QPUs) can realize graph-dependent Rydberg Hamiltonians, allowing graph topology to be probed through dynamical correlation measurements. In this work, we use these measurements as quantum graph features (QGFs), providing a complementary, hardware-derived family of structural encoding that is not accurately described by classical features derived from Laplacian and adjacency matrices, even when supplemented with an extended set of random-walk, geometric descriptors and classical physical models. By appropriately selecting the quench parameters of the Hamiltonian, we access two characteristic correlation regimes with distinct structural signatures: antiferromagnetic-like and ferromagnetic-like. On an intrinsic information benchmark of 15 topological and spectral probing tasks, quantum and hybrid quantum-classical features match or surpass classical descriptors on local topological properties. When supplied to message-passing, attention, and graph-transformer backbones, hybrid quantum-classical features yield improvements that are within cross-fold noise on most cells but sign-consistent across architectures. When comparing noiseless, shot-sampled emulation-derived quantum features with a neutral-atom QPU implementation, the downstream hybrid results with compressed hardware features match their emulated counterparts within $0.01$ F$_1$ on all backbones. On a synthetic family of ladder graphs, QGFs distinguish two specific classes, outperforming the strongest classical structural descriptors by a margin exceeding cross-fold variability.

quant-ph↗

A Scalable Heuristic for Molecular Docking on Neutral-Atom Quantum Processors

Molecular docking is a critical computational method in drug discovery used to predict the binding conformation and orientation of a ligand within a protein's binding site. Mapping this challenge onto a graph-based problem, specifically the Maximum Weighted Independent Set (MWIS) problem, allows it to be addressed by specialized hardware such as neutral-atom quantum processors. However, a significant bottleneck has been the size mismatch between biologically relevant molecular systems and the limited capacity of near-term quantum devices. In this work, we overcome this scaling limitation by the use of a divide-and-conquer heuristic introduced in Cazals 2025. This algorithm decomposes a single, intractable graph instance into smaller sub-problems that can be solved sequentially on a neutral-atom quantum emulator, incurring only a linear computational overhead. We benchmark this approach on 10 real-world protein-ligand complexes, including 9 from the Astex Diverse Set, with graphs ranging from 225 to 585 vertices. The quantum heuristic consistently outperforms a greedy baseline and achieves the provably optimal solution on a 540-node instance (TACE-AS). We further assess the biological relevance of the reconstructed poses via the fraction of native contacts, and benchmark the full workflow on a standard dataset of diverse protein-ligand complexes. Our work establishes a scalable blueprint for applying quantum optimization to molecular docking, while identifying concrete directions for improving both the algorithmic strategy and the underlying graph model.

quant-ph↗

Towards molecular docking with neutral atoms

New computational strategies, such as molecular docking, are emerging to speed up the drug discovery process. This method predicts the activity of molecules at the binding site of proteins, helping to select the ones that exhibit desirable behavior and rejecting the rest. However, for large chemical libraries, it is essential to search and score configurations using fewer computational resources while maintaining high precision. In this work, we map the molecular docking problem to a graph problem, a maximum-weight independent set problem on a unit-disk graph in a physical neutral atom quantum processor. Here, each vertex represents an atom trapped by optical tweezers. The Variational Quantum Adiabatic Algorithm (VQAA) approach is used to solve the generic graph problem with two optimization methods, Scipy and Hyperopt. Additionally, a machine learning method is explored using the adiabatic algorithm. Results for multiple graphs are presented, and a small instance of the molecular docking problem is solved, demonstrating the potential for near-term quantum applications.

quant-ph↗