11 papers · ranked by Valyu relevance
Azamat Salamatov, Gowtham Atluri
How long a drug stays bound to its target-the residence time - is now recognized as a stronger in vivo efficacy driver than binding affinity alone. Yet current machine learning (ML) models for dissociation kinetics (koff) ignore two critical sources of structure information: (1) the change in protein–ligand geometry…
Christos Papalitsas, Ioannis Mouratidis, Michail Patsakis, Evangelos Stogiannos + 2 more
The exponential growth of publicly available genomic data has created unprecedented opportunities for sequence-based discovery. Locating specific k-mers is fundamental to diverse applications, including metagenomic classification, pathogen and cancer detection, and variant calling yet efficient identification of…
Anuj Guruacharya, Binita Rajbanshi
Near-term quantum algorithms such as the variational quantum eigensolver (VQE) have been widely explored for small-molecule electronic structure calculations, yet their relevance for biologically motivated peptide systems remains largely untested. Here, we apply a rigorously controlled, fragment-based VQE workflow to a…
Kai Wen, Jinyin Zha, Shaobo Chen, Jie Zhong + 26 more
Coherent Ising machines (CIMs) excel at solving large-scale combinational optimization problems (COPs), but their insufficient long-term stability has hindered their applications in compute-intensive tasks like computer-aided drug discovery (CADD). By improving fiber vibration isolation and temperature control system…
Priyanshu Sarma-Sarkar, Rajkumar Saini, Partha Pratim Roy
Approximately 50% of the population in India is estimated to experience sleep-related disorders. Sleep deprivation is a prevalent condition that adversely impacts cognitive performance, neural functioning, and overall health. Electroencephalography (EEG) offers an objective means of capturing neural alterations…
Rania Derouich, Nour El Houda Mathlouthi
We present the first systematic, hardware-executed benchmark of twelve distinct quantum data-encoding strategies for drug-response prediction on a real superconducting quantum processing unit (QPU). All experiments were conducted on the IQM Garnet 20-qubit QPU via the IQM Resonance cloud platform, using the Qrisp…
Babak Emami, Wesley Dyk, David Haycraft, Jenn Robinson + 3 more
Computational protein design is a foundational challenge in biotechnology, advantageous for engineering novel enzymes and therapeutics, yet its combinatorial complexity remains a bottleneck for classical optimization. We formulate fixed–backbone computational protein design as a quadratic Hamiltonian over rotamer…
Mohammad Aamir Sohail, Ranga R. Sudharshan, S. Sandeep Pradhan, Arvind Rao
We present a new Hamiltonian-learning framework based on time-resolved measurement data from a fixed local IC-POVM and its application to inferring gene regulatory networks. We introduce the quantum Hamiltonian-based gene-expression model (QHGM), in which gene interactions are encoded as a parameterized Hamiltonian…
Soumyajit Mandal, Preetam Mukherjee
This paper describes MMP, a three-stage framework for systematic quantum optimization of constrained molecular docking problems. The protocol addresses the “formulation bottleneck”—the critical challenge of translating constrained optimization problems into valid QUBO (Quadratic Unconstrained Binary Optimization)…
Namasi G Sankar, Georgios Miliotis, Simon Caton
Genome assembly is important in infectious disease surveillance, antimicrobial resistance monitoring, and cancer genomics. The task of reconstructing full genomic sequences from fragmented reads, can be framed as a large scale combinatorial optimisation problem. Recent advances in quantum computing have introduced new…
Mark I.R. Petalcorin, Mary Ann Ritzell Vega
Living systems exhibit extraordinary resilience, adaptability, and identity preservation despite continuous atomic turnover. Traditional physics explains this persistence through biochemical stability, but a deeper quantuminformational description remains elusive. Here, we introduce a theoretical framework where a…