Hybrid artificial intelligence and quantum annealing as an optimization layer in drug discovery. [PDF]
Patterns (N Y)Ou CH, Liao JC, Huang CY, Lee OK.
europepmc +1 more source
Advanced Science, EarlyView.Low‐dose electron holography is limited by shot noise, which buries weak phase signals. HoloDenoiser, a physics‐informed network that works simultaneously in the spatial and frequency domains, locates and protects the holographic sideband while suppressing noise in the hologram.
Ye Luo +10 more
wiley +1 more source
Quantum computing applications in drug discovery. [PDF]
Brief BioinformLi J, Wei L, Tong HHY, Zou Q.
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Quantum‐Trained AI Enables Inverse Design of Organic Frontier Orbitals at Billion‐Scale
Advanced Science, EarlyView.Quantum‐trained AI links molecular substructures to frontier‐orbital energetics and enables interpretable screening across nearly one billion GDB‐13 molecules. By combining fragment‐ and ring‐level insights with donor–acceptor energy alignment against ITIC, the framework narrows an immense chemical space to a small set of promising candidates and ...
Yeongnam Ko, Se Jin Kim, Ki Chul Kim
wiley +1 more source
Parallelizable search-space decomposition for large-scale combinatorial optimization problems using quadratic unconstrained binary optimization. [PDF]
Sci RepKawase E, Kikuchi S, Tamai H, Tanaka S.
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Advanced Science, EarlyView.A polymer chain in motion: backbone, ring, and counterion dynamics interlock across timescales to relay protons through poly(ionic liquid) membranes. ABSTRACT Polymer electrolyte membranes composed of ionic liquids (IL), capable of conducting protons efficiently at elevated temperatures, without external humidification, could transform fuel cell ...
Keenan Smith +11 more
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Magnetic resonance searches for Earth-sourced exotic nuclear spin-dependent interactions. [PDF]
Sci AdvWang Y +9 more
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Atomistic Kinetics of Dislocation‐Mediated Grain Growth in Monolayer MoS2
Advanced Science, EarlyView.Atomic‐resolution in‐situ heating microscopy directly visualizes dislocation‐mediated grain boundary migration and grain growth in monolayer MoS2. Mobile grain boundaries migrate through collective motion of Mo 5|7 dislocations, whereas S 5|7 defects remain largely immobile.
Chang‐Won Choi +11 more
wiley +1 more source
Replacing Quantum Chemistry With Machine-Learned Interatomic Potentials: Revolution or Evolution? [PDF]
ACS Cent SciMedford AJ, Sholl DS.
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Robots and Minimal, Physics‐Informed Features: A Hybrid Framework for Enzyme Catalysis
Advanced Science, EarlyView.Robotic experimentation and physics‐informed machine learning combine to predict enzyme substrate scope. With a handful of interpretable features derived from docking and quantum mechanics calculations, our model rivals descriptor‐heavy AI approaches and extrapolates to unseen substrates and enzyme classes.
Natalia Onishchenko +8 more
wiley +1 more source