SpatialKNifeY analysis landscape. by Shunsuke A. Sakai (13789939)

<i>Ab Initio</i> Valence Bond Molecular Dynamics: A Study of S_N2 Reaction Mechanisms by Miao Guo (1502092)

“…Taking the gas-phase S_N2 reaction as an example, a compact VB wave function gives reasonable accuracy with only 27 VB structures, compared to the full active space of 5292 VB structures. …”

Collaborative Research: Elements: Building an open-source DFT+eDMFT database for quantum materials by Subhasish Mandal (19417771)

“…However, most existing materials databases rely heavily on density functional theory (DFT), which often fails to capture the physics of quantum materials governed by strong electron correlations. …”

BiLSTM model structure diagram [30]. by Yuye Zou (22806476)

“…The model employs a sophisticated three-phase methodology: (1) decomposition through Variational Mode Decomposition (VMD) to extract multiple intrinsic mode functions (IMFs) from the original time series, effectively capturing its nonlinear and complex patterns; (2) optimization using a Chaotic Particle Swarm Optimization (CPSO) algorithm to fine-tune the Bi-directional Long Short-Term Memory (BiLSTM) network parameters, thereby improving both predictive accuracy and model stability; and (3) integration of predictions from both high-frequency and low-frequency components to generate comprehensive final forecasts. …”

VMD-CPSO-BiLSTM network structure. by Yuye Zou (22806476)

“…The model employs a sophisticated three-phase methodology: (1) decomposition through Variational Mode Decomposition (VMD) to extract multiple intrinsic mode functions (IMFs) from the original time series, effectively capturing its nonlinear and complex patterns; (2) optimization using a Chaotic Particle Swarm Optimization (CPSO) algorithm to fine-tune the Bi-directional Long Short-Term Memory (BiLSTM) network parameters, thereby improving both predictive accuracy and model stability; and (3) integration of predictions from both high-frequency and low-frequency components to generate comprehensive final forecasts. …”

Diagram of the Long Short-Term Memory (LSTM) cell. by Qing Zhu (349093)

Evolution of the averaged outlet density and computation time for an increasing number of kelvin cells. by Loris Ibarrart (15195203)

A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph o... by Christopher Smalley (19655662)

The Characteristics of Neutrophil Groups in the Control and PCAS Groups Are Illustrated by the Dimension Reduction Map. by Yuki Chiba (18709038)

Data for "A multi-objective platform for autonomous property targeting and optimization of colloidal lead halide perovskite quantum dots" by Neal Munyebvu (19690954)

Epidemics on an activity driven network. by Samuel Cure (22250922)

The calcitron model and calcium-based plasticity rules. by Toviah Moldwin (10866708)

Lattice diagrams for a sequence of complexes that carry one autocatalytic <i>A</i>_<i>n</i> backbone through the sequence of its conversions in one full turn of the CBB c... by Eric Smith (75971)

S1 Graphical abstract - by José M. Rivera-Arbeláez (12418512)

“…<div><p>Engineered heart tissues (EHTs) have shown great potential in recapitulating tissue organization, functions, and cell-cell interactions of the human heart <i>in vitro</i>. …”

The visual interface of the simulation platform. by Yi Fei (5067731)

“…Next, a DRL-based self-efficient lateral motion strategy for AVs is proposed, with state and reward functions tailored to the environmental features of the diverging area. …”

Illustration of surrounding environment. by Yi Fei (5067731)

“…Next, a DRL-based self-efficient lateral motion strategy for AVs is proposed, with state and reward functions tailored to the environmental features of the diverging area. …”

Illustration of path-based perception. by Yi Fei (5067731)

“…Next, a DRL-based self-efficient lateral motion strategy for AVs is proposed, with state and reward functions tailored to the environmental features of the diverging area. …”

Illustration of framework. by Yi Fei (5067731)

“…Next, a DRL-based self-efficient lateral motion strategy for AVs is proposed, with state and reward functions tailored to the environmental features of the diverging area. …”

Average reward variation of three models. by Yi Fei (5067731)

“…Next, a DRL-based self-efficient lateral motion strategy for AVs is proposed, with state and reward functions tailored to the environmental features of the diverging area. …”

Data-Driven Design of Random Heteropolypeptides as Synthetic Polyclonal Antibodies by Haisen Zhou (13017532)

“…By combining high-throughput synthesis of selenopolypeptide derivatives with algorithm-assisted optimization, we rapidly identified SpAbs targeting human interferon-α (IFN) and tumor necrosis factor-α (TNF-α) within 2 weeks. …”