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quantum computing

603 papers

#machine learning Preprint Aug 2026

Towards unsupervised representation learning for quantum data: quantum models with inference and generation

A conceptual and mathematical framework for unsupervised representation learning from quantum data is developed, uncovering a hierarchy tied to the positive-partial-transpose (PPT) criterion from entanglement theory and allowing genuinely quantum visible-latent correlations.

Robin Lorenz, Eric Brunner, Marcello Benedetti · 1 citation
#machine learning Preprint Aug 2026

A hybrid quantum-classical neural network for learning to route

This work studies hybrid quantum-classical neural networks for learning routing heuristics and identifies encoder feed-forward replacement as a viable hybrid-module compression strategy for neural combinatorial optimization.

M. Ritt, Alexsandro Santos da Rosa, Marcos Vinicius Reballo et al. · 0 citations
#artificial intelligence Preprint Sep 2026

QILP-0: Constructing Observational Declarative Twins of Quantum Circuits

This paper introduces QXymb, a general framework for constructing observational declarative twins of quantum circuits, and develops QILP-0, its first complete order-0 specialization, which constructs a finite multi-valued propositional logic program from observed circuit behaviour within a declared observational scope.

Marina de la Cruz Echeandía, C. Alonso, Tony Ribeiro et al. · 0 citations
#quantum computing Preprint Jul 2026

HamQASBench: A Hamiltonian-Informed Diagnostic Benchmark for Evaluating Quantum Architecture Search

Quantum Architecture Search (QAS) automates the design of parameterized quantum circuits for variational quantum algorithms, yet existing benchmarks organize instances by molecular identity or qubit count -- criteria agnostic to Hamiltonian structure -- and rely solely on energy accuracy, which cannot detect structural...

Jiayang Niu, Akib Karim, Yan Wang et al. · 1 citation

Precision Design of Fluorogenic Probes via Orthogonal Tuning of Binding and Photophysics for Isoform-Selective ALDH2 Imaging.

A5 is developed, a fluorogenic substrate for aldehyde dehydrogenase 2 (ALDH2) that exhibits high isoform selectivity and a >240-fold signal enhancement over the standard NADH assay, and enables quantitative imaging of ALDH2 activity across multiple biological scales.

Rongrong Tao, Yu Chen, Taorui Yang et al. · 4 citations

LumiCharge: Spherical Harmonic Convolutional Networks for Atomic Charge Prediction in Drug Discovery.

This work proposes LumiCharge, a novel atomic charge prediction framework that incorporates high-order spherical harmonics convolutions and explicitly models multibody interactions, and demonstrates exceptional extrapolation capability and robustness across molecules of varying sizes, effectively overcoming the limitat...

Qun Su, Hui Zhang, Qiaolin Gou et al. · 2 citations

PepBAN: A Deep Learning Framework with Bilinear Attention and Adversarial Learning for Peptide-Protein Interaction Prediction

PepBAN is introduced, a deep learning framework for modeling PepPI predictions that effectively learns the pattern of pairwise local interactions, enables the identification of key residues participating in the peptide-protein interactions, and offers an intuitive approach to interpret the underlying mechanisms of PepP...

Shuaiyan Li, Xiaorui Wang, Yuchen Zhu et al. · 4 citations

SynGFN: learning across chemical space with generative flow-based molecular discovery

This study proposes SynGFN, which models molecular design as a cascade of simulated chemical reactions, enabling the assembly of molecules from synthesizable building blocks, as a bridge linking molecular design and synthesis, accelerating exploration and producing diverse, synthesizable, high-performance molecules.

Yuchen Zhu, Shuwang Li, Jihong Chen et al. · 3 citations
#computer vision Oct 2025

Allosteric Cooperativity Mechanism Investigation of Orthosteric and Allosteric Ligands in Modulating AR Activity: A Molecular Dynamics Study

Results indicate that BF3 antagonists can synergize with the LBP antagonist to amplify conformational flexibility in H12 and induce anticorrelated dynamics of H12 with H3 and H4, suggesting a promising avenue for enhancing the efficacy and overcoming the resistance in castration-resistant prostate cancer treatment.

Xiaotian Kong, Yushan Zou, Peng Cao et al. · 1 citation

ChargeNet: E(3) Equivariant Graph Attention Network for Atomic Charge Prediction

This work introduces an advanced equivariant graph attention neural network specifically engineered to model long-range atomic electrostatic interactions with high precision, and improves the model's accuracy, generalization, and robustness in complex scenarios.

Qiaolin Gou, Qun Su, Ji-Ke Wang et al. · 1 citation

PepPCBench is a Comprehensive Benchmarking Framework for Protein-Peptide Complex Structure Prediction

PepPCBench enables a robust evaluation of PFNN-based methods and supports their continued development for peptide-protein structure prediction, and highlights the influence of peptide length, conformational flexibility, and training set similarity on prediction accuracy.

Si-Long Zhai, Huifeng Zhao, Ji-Ke Wang et al. · 13 citations · ⚡1

From tech blogs

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MIT News · Artificial Intelligence Oct 28, 2026

Making machines that can listen

Professor Paris Smaragdis develops computers with superhuman hearing for applications like speech recognition, music understanding, and environmental monitoring.

Microsoft Research Blog Oct 21, 2026

Solving a 31-year-old grand challenge in mathematics – the KLS conjecture

For decades, a fundamental question about the difficulty of computing in high-dimensional spaces has resisted proof. New research resolves this question, removing a major theoretical obstacle to understanding the efficiency of randomized algorithms used across science and computing. The Kannan–Lovász–Simonovits (KLS) conjecture was proposed in 1995. It asks whether, for a broad class of high-dimensional […] The post Solving a 31-year-old grand challenge in mathematics – the KLS conjecture appear…

MIT News · Artificial Intelligence Oct 15, 2026

AI model decodes the language cells use to communicate

A new computational approach reveals how cells communicate to assemble into tissues. This could accelerate stem cell engineering, improve disease models, and inform therapies.

Microsoft Research Blog Oct 15, 2026

Proof-based general-purpose computing with Magnetar

Zero-knowledge proofs can verify computing results without rerunning workloads or exposing sensitive data. Magnetar helps bring them into the mainstream with support for standard programming languages, major speed gains, and quantum-resistant security. The post Proof-based general-purpose computing with Magnetar appeared first on Microsoft Research.

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