EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit by Gonzalo Colmenarejo (650249)

“…In this paper, a new RDKit/Python implementation of the algorithm is described, that is both accurate and complete. …”

Finites differences python code to solve CH equation with a source term and Comsol routine to solve Brusselator equation in radial domains. by Giulio Facchini (9031490)

“…<p dir="ltr"><b><i>* Cahn-Hilliard simulations *</i></b><br>Finite difference code implementing the modified Cahn Hilliard equation with a forward Euler scheme and the possibility to parallelize the solver using the numba python library.…”

Multifunctional Lead-Free Halide Perovskite-Based Nanogenerator for Enhanced Energy Harvesting and Information-Encrypted Transmission by Monika Salesh (15306281)

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Multifunctional Lead-Free Halide Perovskite-Based Nanogenerator for Enhanced Energy Harvesting and Information-Encrypted Transmission by Monika Salesh (15306281)

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Multifunctional Lead-Free Halide Perovskite-Based Nanogenerator for Enhanced Energy Harvesting and Information-Encrypted Transmission by Monika Salesh (15306281)

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Multifunctional Lead-Free Halide Perovskite-Based Nanogenerator for Enhanced Energy Harvesting and Information-Encrypted Transmission by Monika Salesh (15306281)

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code implementing the finite element method and finite difference method from Hybrid PDE-ODE Models for Efficient Simulation of Infection Spread in Epidemiology by Kristina Maier (20520371)

“…This dataset contains code implementing the finite element method based on Kaskade 7 (C++) and code implementing the finite difference method (Python) for the development of hybrid PDE-ODE models aimed at efficiently simulating infection spread in epidemiology. …”

Illustration of the text transformation process before and after synonym replacement: The process begins with a sample initial text segment (Sample text before synonym replacement’... by Enock Niyonkuru (21246879)

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Schematic of the approach: This schematic illustrates the entire workflow of the project. by Enock Niyonkuru (21246879)

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Text Transformation Pipeline: An example of the multi-stage text transformation pipeline applied to a sample abstract (PMID: 30609739). by Enock Niyonkuru (21246879)

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Comparative analysis of WordNet replacement impact on data distribution. by Enock Niyonkuru (21246879)

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Comparison of window size for embedding with Wordnet synonym replacement (WN) and without (PM). While Table 1 compared the effects of different values of using a window size of 10,... by Enock Niyonkuru (21246879)

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Non-biomedical word replacement algorithm: This algorithm outlines the process for replacing non-biomedical words in a corpus using WordNet. by Enock Niyonkuru (21246879)

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Comparison of mean interconcept distance for embedding with WordNet synonym replacement (WN) and without (PM). The initial number of unique concepts in the total corpus was 3,018,9... by Enock Niyonkuru (21246879)

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Comparative analysis of WN and PM methodologies: Figure (a) displays the bar chart comparing WN and PM across five distinct concept sets (Methods), highlighting the number of conce... by Enock Niyonkuru (21246879)

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Supporting data for "Interpreting complex ecological patterns and processes across differentscales using Artificial Intelligence" by Yifei Gu (9507104)

“…<p dir="ltr">This thesis bridges the gap between field observations and the empirical understanding of ecological systems by applying AI models at different spatial scales and hierarchical levels to study ecological complexity. The detailed implementation, source code and demo dataset are included in dedicated folders for each chapter.…”

Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations by Sascha Mausenberger (22225772)

“…We present a novel, flexible framework for electronic structure interfaces designed for nonadiabatic dynamics simulations, implemented in Python 3 using concepts of object-oriented programming. …”

Code by Baoqiang Chen (21099509)

CSMILES: A Compact, Human-Readable SMILES Extension for Conformations by James W. Furness (22319738)

“…A two-way conversion from three-dimensional (3D) structure to CSMILES has been implemented, and the article is accompanied by a Python code which effectuates such conversions. …”

CSMILES: A Compact, Human-Readable SMILES Extension for Conformations by James W. Furness (22319738)

“…A two-way conversion from three-dimensional (3D) structure to CSMILES has been implemented, and the article is accompanied by a Python code which effectuates such conversions. …”