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
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
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
A thin-slab interaction model and an interaction-driven quantum kernel constructed from entangled Pauli-string feature maps that achieves the highest mean accuracy and F1 on Credit Card Fraud Detection and ranks second on IEEE-CIS Fraud Detection.
Hanqiu Peng, Jian-Long Lu, Ying Chen· 0 citations
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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
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.· Journal of the American Chem...· 4 citations
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.· Journal of Physical Chemistr...· 2 citations
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.· Journal of Chemical Informat...· 4 citations
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.
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.· Journal of Chemical Informat...· 1 citation
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.· Journal of Chemical Informat...· 1 citation
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.· Journal of Chemical Informat...· 13 citations· ⚡1
Professor Paris Smaragdis develops computers with superhuman hearing for applications like speech recognition, music understanding, and environmental monitoring.
Microsoft Research Blog· microsoft.comOct 21, 2026
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· news.mit.eduOct 15, 2026
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· microsoft.comOct 15, 2026
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.
MIT News · Artificial Intelligence· news.mit.eduOct 8, 2026