Machine learning-based generative models have enabled the efficient and accurate exploration of vast chemical space in recent decades. However, many approaches do not explicitly account for the synthetic feasibility of generated molecules due to the challenge of integrating both theoretical and experimental perspectives. To overcome this challenge, here we propose a reaction-regulated graph-based genetic algorithm, namely R2GB-GA, that enables synthetically feasible molecular editing through effectively exploring complex chemical space for molecular design. By embedding domain-specific reaction rules into the evolutionary process, our method enables site-selective molecular modifications to a scaffold that allows for both preserving specific scaffolds and changing only specific molecular substructures. We show that the proposed method generates more synthetically accessible molecules across diverse generative tasks, outperforming conventional approaches when evaluated using fragment-based and pathway-based scoring methods. In addition, we illustrate the practical applicability of our method to drug design through ligand design targeting the inhibition of heat shock protein 90, a representative chaperone protein in cancer therapy. We believe that with the use of a reaction-based framework, our approach could be applied as a general method for a broad range of drug discovery strategies including late-stage functionalization.
By using the braneworld model, we investigate the time evolution of microscopic and macroscopic correlations in expanding universes. To describe the FLRW cosmologies in the holographic setup, we take into account a braneworld moving in the p-brane gas geometry, where the radial motion of the braneworld determines the cosmology in the braneworld. We show that the braneworld model reproduces the standard cosmology exactly. In this braneworld model, we investigate the time-dependent mutual information between two disjoint macroscopic subregions and the time-dependent two-point functions in the expanding universes. We find that the mutual information becomes zero when the distance between two subregions is slightly larger than the subsystem size. We also find that it decreases as time and the density of matter increase. However, the microscopic two-point function in the short-distance limit decreases by a power law, whereas it is exponentially suppressed in the long-distance limit due to the screening effect. In addition, we find that the two-point function is also suppressed by a power law with time.
Although lyocell-based carbon cloth (LCC) used in this study exhibits favorable electrical conductivity, their electromagnetic interference (EMI) shielding effectiveness (SE) remains inadequate for high-performance applications. To improve EMI SE, a NiFeCu coating was deposited onto LCC via an electroless deposition process to increase the EMI SE of pristine LCC. The results confirmed the formation of a NiFeCu heterostructure exhibiting specific crystallinities without impurity peaks such as oxides and hydroxides which contributed to enhanced electrical and magnetic properties. Synergistic effects play a crucial role in achieving a superior EMI SE performance. NiFeCu@LCC demonstrated an exceptionally high EMI SE exceeding 80 dB, corresponding to a reduction of 99.999999
Copper indium selenide (CuInSe2, CISe) thin films are promising materials for optoelectronic applications due to their tunable bandgap, high absorption coefficient, and excellent thermal stability. In this work, the performance of CISe-based photodetectors is enhanced through controlled gallium (Ga) back-side incorporation, forming a compositional grading profile within the absorber layer. The Ga-induced grading improves film crystallinity and grain growth while suppressing recombination losses, leading to enhanced junction quality and carrier extraction. As a result, the optimized Ga-incorporated device exhibits a peak responsivity of 0.67 A W-1 and a specific detectivity (D*) exceeding 1012 Jones under 1064 nm illumination. In addition, transient photoresponse measurements reveal a significant reduction in response time (tau 10-90%) from 0.48 ms to 0.18 ms, indicating accelerated carrier transport dynamics. Compared with undoped CISe devices, the Ga-graded photodetectors demonstrate improved external quantum efficiency (EQE), reduced series resistance (Rs), and suppressed leakage pathways. These results highlight the effectiveness of Ga back grading in simultaneously optimizing both steady-state sensitivity and temporal response, establishing Ga-graded CISe thin films as promising and cost-effective candidates for high-performance near-infrared (NIR) photodetection and integrated optoelectronic applications.
Building on the duality between Krylov complexity and geodesic length in Jackiw-Teitelboim and sine-dilaton gravity, we develop a precise holographic dictionary for quantities in the Krylov subspace of the double-scaled Sachdev-Ye-Kitaev model (DSSYK). First, we demonstrate that the growth rate of Krylov state complexity corresponds to the wormhole velocity, and show that its expectation value in coherent states serves as a boundary diagnostic of firewall-like structures via bulk reconstruction. We also delineate an alternative bulk description in terms of the proper momentum of an infalling particle at early times, establishing a threefold duality between the Krylov complexity growth rate, wormhole velocity, and proper momentum, with clear regimes of validity. Beyond the first moments, we argue that higher-order Krylov complexities capture connected bulk contributions encoded by replica wormholes, while the logarithmic variant probes the replica saddle structure. Finally, within a third-quantized setting incorporating baby universes, we show that the Krylov entropy equals the von Neumann entropy of the parent-geometry density matrix obtained after tracing out baby universes, thereby quantifying information flow into the baby universe sector. Together, these results elevate Krylov-space observables to sharp probes of bulk dynamics and topology in ensemble-averaged 2D gravity.
