13 papers · ranked by Valyu relevance
Dominique Sydow, Jaime Rodríguez-Guerra, Talia B. Kimber, David Schaller + 7 more
Computational pipelines have become a crucial part of modern drug discovery campaigns. Setting up and maintaining such pipelines, however, can be challenging and time-consuming --- especially for novice scientists in this domain. TeachOpenCADD is a platform that aims to teach domain-specific skills and to provide…
Odd Petter Sand, Elise Lockwood, Marcos D. Caballero, Knut Mørken
We present here the lessons learned by iteratively designing a tutorial for first-year university students using computer programming to work with mathematical models. Alternating between design and implementation, we used video-taped task interviews and classroom observations to ensure that the design promoted student…
Stephen Coshatt, He Yang, Shushan Wu, Jin Ye + 5 more
As machine learning and artificial intelligence are being integrated into cyber-physical systems, it is becoming important for engineers to know and understand these topics. In particular, sensor data is on the rise in these systems and therefore engineers need to understand which models are appropriate to time-series…
Laura Mickes, Travis M. Seale-Carlisle, Xueqing Chen, Stewart Boogert
'Stewart Boogert'] pyWitness is a python toolkit for recognition memory experiments, with a focus on eyewitness identification (ID) data analysis and model fitting. The current practice is for researchers to use different statistical packages to analyze a single dataset. pyWitness streamlines the process. In addition…
Anupam Ojha, Lane Votapka, Gary Huber, Shang Gao + 1 more
SEEKR2 (Simulation enabled estimation of kinetic rates v. 2) is a powerful and versatile software tool designed to computationally estimate the kinetics and thermodynamics of complex molecular processes, particularly emphasizing the process of receptor-ligand binding and unbinding. We present a suite of tutorials for…
Safoora Masoumi, Saeid Shahraz
Background Meta-analysis is a central method for quality evidence generation. In particular, meta-analysis is gaining speedy momentum in the growing world of quantitative information. There are several software applications to process and output expected results. Open-source software applications generating such…
Hongquan Bai, Xin Wang, Li Zhao
The rapid development of computers and technology affects modern daily life. Individuals in the digital age need to develop computational thinking (CT) skills. Existing studies have shown that programming teaching is conducive to cultivating students’ CT, and various learning models have different effects on the…
Rebecca Brunk, Kriti Shukla, Bryant Hutson, Yue Wang + 7 more
Genomic sequencing and other big biological data is unquestionably of paramount value, however the success in recruiting highly skilled individuals with diverse backgrounds has been limited. A main reason for this deficiency could be due to the lack of educational resources and early exposure to the field. With the…
Sterling G. Baird, Taylor D. Sparks
Title: Summary Learn how to build a Closed-loop Spectroscopy Lab: Light-mixing demo (CLSLab:Light) to perform color matching via RGB LEDs and a light sensor for under 100 USD and less than an hour of setup. Our tutorial covers ordering parts, verifying prerequisites, software setup, sensor mounting, testing, and an…
Martin Seifrid, Felix Strieth-Kalthoff, Mohammad Haddadnia, Tony Wu + 7 more
We introduce Chemspyd, a lightweight, open-source Python package for operating the popular laboratory robotic platforms from Chemspeed Technologies. As an add-on to the existing proprietary software suite, Chemspyd enables dynamic communication with the automated platform, laying the foundation for its modular…
Authors not listed
With the rapid growth of chemical data and information, there is an increasing need for chemistry undergraduates to master Python tools for analyzing large chemical datasets and extracting key or feature information. Currently, more than 100,000 types of metal-organic frameworks (MOFs), as the material recently awarded…
Dimitar Georgiev, Simon Vilms Pedersen, Ruoxiao Xie, Álvaro Fernández-Galiana + 2 more
Raman spectroscopy is a non-destructive and label-free chemical analysis technique, which plays a key role in the analysis and discovery cycle of various branches of science. Nonetheless, progress in Raman spectroscopic analysis is still impeded by the lack of software, methodological and data standardisation, and the…
Authors not listed
Bayesian optimization (BO) has become increasingly important for experimental optimization across scientific domains, yet implementing BO pipelines requires significant programming expertise and familiarity with specialized frameworks. This creates a barrier for domain experts who could benefit from BO but lack the…