Tootfinder

Latent Chemical Space Searching for Plug-in Multi-objective Molecule Generation
Ningfeng Liu (State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Peking-Tsinghua Center for Life Science), Jie Yu (State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University), Siyu Xiu (State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University), Xinfang Zh…

Latent Chemical Space Searching for Plug-in Multi-objective Molecule Generation
Molecular generation, an essential method for identifying new drug structures, has been supported by advancements in machine learning and computational technology. However, challenges remain in multi-objective generation, model adaptability, and practical application in drug discovery. In this study, we developed a versatile 'plug-in' molecular generation model that incorporates multiple objectives related to target affinity, drug-likeness, and synthesizability, facilitating its application in …

Optimizing CNN Using HPC Tools
Shahrin Rahman
https://arxiv.org/abs/2403.04870 https://arxiv.org/pdf/2403.04870

Optimizing CNN Using HPC Tools
This paper optimizes the Convolutional Neural Network (CNN) algorithm using high-performance computing (HPC) technologies. It uses multi-core processors, GPUs, and parallel computing frameworks like OpenMPI and CUDA to speed up CNN model training. The approach improves performance and training time and is superior to alternative strategies. The study demonstrates how HPC technologies can refine the CNN method, resulting in faster and more accurate training of large-scale CNN models.

This https://arxiv.org/abs/2310.17366 has been replaced.
initial toot: https://mastoxiv.page/@a…

Multiband $k \cdot p$ theory for hexagonal germanium
The direct bandgap found in hexagonal germanium and some of its alloys with silicon allows for an optically active material within the group-IV semiconductor family with various potential technological applications. However, there remain some unanswered questions regarding several aspects of the band structiure, including the strength of the electric dipole transitions at the center of the Brillouin zone. Using the $\mathbf{k\cdot p}$ method near the $Γ$ point, including 10 bands, and taking s…

With or Without Permission: Site-Specific Augmented Reality for Social Justice
Rafael M. L. Silva, Ana Mar\'ia C\'ardenas Gasca, Joshua A. Fisher, Erica Principe Cruz, Cinthya Jauregui, Amy Lueck, Fannie Liu, Andr\'es Monroy-Hern\'andez, Kai Lukoff
https://arxiv.org/abs/2405.03898…

With or Without Permission: Site-Specific Augmented Reality for Social Justice
Movements for social change are often tied to a particular locale. This makes Augmented Reality (AR), which changes how people perceive their surroundings, a promising technology for social justice. Site-specific AR empowers activists to re-tell the story of a place, with or without permission of its owner. It has been used, for example, to reveal hidden histories, re-imagine problematic monuments, and celebrate minority cultures. However, challenges remain concerning technological ownership an…

Automated User Story Generation with Test Case Specification Using Large Language Model
Tajmilur Rahman, Yuecai Zhu
https://arxiv.org/abs/2404.01558 https:…

Automated User Story Generation with Test Case Specification Using Large Language Model
Modern Software Engineering era is moving fast with the assistance of artificial intelligence (AI), especially Large Language Models (LLM). Researchers have already started automating many parts of the software development workflow. Requirements Engineering (RE) is a crucial phase that begins the software development cycle through multiple discussions on a proposed scope of work documented in different forms. RE phase ends with a list of user-stories for each unit task identified through discus…

Generative AI in Cybersecurity
Shivani Metta, Isaac Chang, Jack Parker, Michael P. Roman, Arturo F. Ehuan
https://arxiv.org/abs/2405.01674 https://<…

Generative AI in Cybersecurity
The dawn of Generative Artificial Intelligence (GAI), characterized by advanced models such as Generative Pre-trained Transformers (GPT) and other Large Language Models (LLMs), has been pivotal in reshaping the field of data analysis, pattern recognition, and decision-making processes. This surge in GAI technology has ushered in not only innovative opportunities for data processing and automation but has also introduced significant cybersecurity challenges. As GAI rapidly progresses, it outst…

This https://arxiv.org/abs/2402.18826 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_csCY_…

The Machine Can't Replace the Human Heart
What is the true heart of mental healthcare -- innovation or humanity? Can virtual therapy ever replicate the profound human bonds where healing arises? As artificial intelligence and immersive technologies promise expanded access, safeguards must ensure technologies remain supplementary tools guided by providers' wisdom. Implementation requires nuance balancing efficiency and empathy. If conscious of ethical risks, perhaps AI could restore humanity by automating tasks, giving providers more ti…

Simple tunable phase-locked lasers for quantum technologies
Nicola Agnew, David Lowit, Aidan S. Arnold
https://arxiv.org/abs/2404.16806 https://arxiv.org/pdf/2404.16806
arXiv:2404.16806v1 Announce Type: new
Abstract: In a wide range of quantum technology applications, ranging from atomic clocks to the creation of ultracold or quantum degenerate samples for atom interferometry, optimal laser sources are critical. In particular, two phase-locked laser sources with a precise difference frequency are needed for efficient coherent population trapping (CPT) clocks, gray molasses laser cooling, or driving Raman transitions. Here we show how a simple cost-effective laser diode can selectively amplify only one sideband of a fiber-electrooptically-modulated seed laser to produce moderate-power phase-locked light with sub-Hz relative linewidth and tunable difference frequencies up to $\approx 15\,$GHz. The architecture is readily scalable to multiple phase-locked lasers and could conceivably be used for future on-chip compact phase-locked laser systems for quantum technologies.

On the critical competition between singlet exciton decay and free charge generation in non-fullerene-based organic solar cells with low energetic offsets
M. Pranav, A. Shukla, D. Moser, J. Rumeney, W. Liu, R. Wang, B. Sun, S. Smeets, N. Tokmoldin, F. Jaiser, T. Hultzsch, S. Shoaee, W. Maes, L. L\"uer, C. Brabec, K. Vandewal, D. Andrienko, S. Ludwigs, D. Neher

On the critical competition between singlet exciton decay and free charge generation in non-fullerene-based organic solar cells with low energetic offsets
In this era of non-fullerene acceptor (NFA) based organic solar cells, reducing voltage losses while maintaining high photocurrents is the holy grail of current research. Recent focus lies in understanding the manifold fundamental mechanisms in organic blends with minimal energy offsets - particularly the relationship between ionization energy offset (ΔIE) and free charge generation. We quantitatively probe this relationship in multiple NFA-based blends by mixing Y5 and Y6 NFAs with PM6 of var…

DISCERN: Designing Decision Support Interfaces to Investigate the Complexities of Workplace Social Decision-Making With Line Managers
Pranav Khadpe, Lindy Le, Kate Nowak, Shamsi T. Iqbal, Jina Suh
https://arxiv.org/abs/2402.19318

DISCERN: Designing Decision Support Interfaces to Investigate the Complexities of Workplace Social Decision-Making With Line Managers
Line managers form the first level of management in organizations, and must make complex decisions, while maintaining relationships with those impacted by their decisions. Amidst growing interest in technology-supported decision-making at work, their needs remain understudied. Further, most existing design knowledge for supporting social decision-making comes from domains where decision-makers are more socially detached from those they decide for. We conducted iterative design research with lin…