Exploring the Minimum-Energy Pathways and Free-Energy Profiles of Enzymatic Reactions with QM/MM Calculations حسب Kiyoshi Yagi (1290798)

"…QM/MM-molecular dynamics simulations show performances of greater than 1 ns/day with the density functional tight binding (DFTB), and 10–30 ps/day with the hybrid density functional theory, B3LYP-D3. …"

Exploring the Minimum-Energy Pathways and Free-Energy Profiles of Enzymatic Reactions with QM/MM Calculations حسب Kiyoshi Yagi (1290798)

"…QM/MM-molecular dynamics simulations show performances of greater than 1 ns/day with the density functional tight binding (DFTB), and 10–30 ps/day with the hybrid density functional theory, B3LYP-D3. …"

Use of Uncertainty Calculation Software as a Didactic Tool to Improve the Knowledge of Chemistry Students in Analytical Method Validation حسب Maria Cerrato-Alvarez (17963242)

"…The software was initially developed for field testing of low-cost air quality monitoring analytical methods against reference methods, and the present work shows its adaptation to a didactic environment. …"

Use of Uncertainty Calculation Software as a Didactic Tool to Improve the Knowledge of Chemistry Students in Analytical Method Validation حسب Maria Cerrato-Alvarez (17963242)

"…The software was initially developed for field testing of low-cost air quality monitoring analytical methods against reference methods, and the present work shows its adaptation to a didactic environment. …"

Data-Driven Quantitative Intrinsic Hazard Criteria for Nanoproduct Development in a Safe-by-Design Paradigm: A Case Study of Silver Nanoforms حسب Irini Furxhi (6751241)

"…Data were curated and merged for the development of new approach methodologies, that is, quantitative structure–activity relationship models based on regression and classification machine learning algorithms, with the intent to predict a hazard class. …"

Comparison against the commercial scanner. حسب Swathi Lakshmi Balasubramanian (12078093)

Big Data and Metadata Framework Environment developed by the Big Data Science Center (BDSC) at Shanghai Synchrotron Radiation Facility (SSRF) حسب Alessandro Sepe (10304915)

الموضوعات:

PREDICTION OF DEM PARAMETERS OF COATED FERTILIZER PARTICLES BASED ON GA-BP NEURAL NETWORK حسب Xin Du (208780)

"…<div><p>ABSTRACT To provide an efficient and reliable calibration method with reduced time cost and increased accuracy, the angle of repose (AoR) in the simulation is batch-processed based on Python and the GA-BP neural network is used to improve the prediction accuracy of the DEM parameters of coated fertilizer particles. …"

DataSheet1_An optimized three-dimensional time-space domain staggered-grid finite-difference method.docx حسب Wei Liu (20030)

"…Examining the numerical dispersion, algorithm stability and computational cost, we compare our optimized time-space domain LS-based 3D SFD method with three conventional TE-based and LS-based 3D SFD methods to illustrate and demonstrate its effectiveness and feasibility. …"

my-home-is-my-secret.zip حسب Anna Brauer (11266881)

"…</p> <p><br></p> <p>The material contains two folders; each contains an implementation of the algorithm, one in Java and one in Python.<br> </p> <p><br></p> <p>The Python script includes a function (example()) demonstrating how the mechanism class ('STT') may be used. …"

Graphical representation of the optimization process in machine learning, focusing on the adjustment of weights during gradient descent. حسب Liu Liu (512237)

"…Arrows along the gradient path demonstrate how the optimization algorithm adjusts the weights to reduce the cost function. …"

Optimized dimensioning of steel-concrete composite beams حسب A. R. SILVA (5739281)

"…The objective is to develop an algorithm that uses this analysis tool to design steel-concrete composite beams looking for project optimized in terms of material costs. …"

Illustration of the inverse model parameterization. حسب Franziska Taubert (383960)

"…<p>In (A) each optimization and the corresponding cost function is shown (using <i>MAPE</i> as cost function and the <i>DDS</i> algorithm for optimization). …"

Optimising the placement of additional drill holes to enhanced mineral resource classification: a case study on a porphyry copper deposit حسب Mohammad Maleki (12586377)

"…<p>In this study, we compared outcomes of optimising the placement of five additional drill holes using three geostatistical cost functions (AKV, WAKV, and CV) and the Particle Swarm Optimisation algorithm (PSO). …"

datasheet1_Real-Time Dispatching Performance Improvement of Multiple Multi-Energy Supply Microgrids Using Neural Network Based Approximate Dynamic Programming.pdf حسب Bei Li (90587)

"…The total operation cost relative error is less than 3%, while the running time is only 31% of the Global algorithm. …"

NanoDB: Research Activity Data Management System حسب Lorenci Gjurgjaj (19702207)

"…Cross-Platform Compatibility: Works on Windows, macOS, and Linux. In a Python environment or as an executable. Ease of Implementation: Using the flexibility of the Python framework all the data setup and algorithm can me modified and new functions can be easily added. …"

Cognitive Dissonant Particle Swarm Optimizer (CDPSO) 144 F-T pair results حسب Albert Argilaga (10749279)

"…<p>In the development of a Cognitive Dissonance Particle Swarm Optimizer (CDPSO) algorithm, a series of functions is proposed both as optimization target F and evaluation time T functions. …"

Redundancy optimization and reliability evaluation of (<i>k</i>₁, <i>k</i>₂)-out-of-<i>n</i>: G retrial system with redundant dependency and working vacation حسب Qi Shao (2394193)

"…Using Markov process theory, the transition rate matrix and steady-state equations of the system state are given, and the steady-state availability of the system is obtained. The reliability function and mean time to first failure (MTTFF) of the system are derived, and the Runge-Kutta algorithm for calculating the reliability function of the system is given. …"

Active Multi-Resolution Learning of Neural Operators حسب Shandian Zhe (19346278)

"…Specifically, we propose a probabilistic multi-resolution FNO and use <i><u>ensemble Monte-Carlo </u></i>to develop an effective posterior inference algorithm. To conduct active learning, we maximize a utility-cost ratio as the acquisition function to acquire new examples and resolutions at each step. …"

Code and Data for 'Fabrication and testing of lensed fiber optic probes for distance sensing using common path low coherence interferometry' حسب Radu Stancu (21165068)

"…Distance Sensing</p><p dir="ltr">Code and data to demonstrate extracting distance sensing data from A-scans and to generate Fig. 8 using the algorithm described in Fig. 7. Functions to generate distance measurements are in 'distance_sensing_utilities.py' and an example of how to use this on data in the 'data' folder is in 'distance_sensing_example.py', which generates Fig 8. …"