14 papers · ranked by Valyu relevance
Daniel Alabi, Joseph Ekpenyong, Alida Monaco
The NaijaCoder in-person summer camps are intensive programs for high school and pre-college students in Nigeria. The programs are meant to provide free instruction on the basics of algorithms and computer programming. In 2024, the camps were held in two locations within the country: (i) the Federal Capital Territory…
Pohsun Feng, Ziqian Bi, Yizhu Wen, Benji Peng + 11 more
Language Models -- AutoML from Basics to State-of-the-Art Techniques Authors: ['Pohsun Feng' 'Ziqian Bi' 'Yizhu Wen' 'Benji Peng' 'Junyu Liu' 'Caitlyn Heqi Yin' 'Tianyang Wang' 'Keyu Chen' 'Sen Zhang' 'Ming Li' 'Jiawei Xu' 'Ming Liu' 'Xiaoyong Pan' 'Jinlang Wang' 'Qian Niu'] | 1 | Introduction to AutoML | | 13 | | ---…
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…
Ian Stewart, Katherine A. Keith
Many scientific fields—including biology, health, education, and the social sciences—use machine learning (ML) to help them analyze data at an unprecedented scale. However, ML researchers who develop advanced methods rarely provide detailed tutorials showing how to apply these methods. Existing tutorials are often…
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…
Thomas Bartz–Beielstein
The goal of hyperparameter tuning (or hyperparameter optimization) is to optimize the hyperparameters to improve the performance of the machine or deep learning model. spotPython ("Sequential Parameter Optimization Toolbox in Python") is the Python version of the well-known hyperparameter tuner SPOT, which has been…
Rohitash Chandra, Royce Chen, Joshua A. Simmons
Bayesian inference provides a methodology for parameter estimation and uncertainty quantification in machine learning and deep learning methods. Variational inference and Markov Chain Monte-Carlo (MCMC) sampling methods are used to implement Bayesian inference. In the past three decades, MCMC sampling methods have…
Ali Arya
| 3 | Table of Content | | --- | --- | | Preface 8 | | | Notes 10 | | | 10 | Code Examples | | Signage and Numbering 11 | | | 12 | Chapter 1: Introduction | | 12 | 1.1. At the Restaurant | | 15 | 1.2. Algorithms | | 1.3. Programs 17 | | | 1.4. Programming and Algorithmic Thinking 21 | | | 25 | 1.5. Modularization | |…
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…
Pattara Leelaprute, Bodin Chinthanet, Supatsara Wattanakriengkrai, Raula Gaikovina Kula + 2 more
'Raula Gaikovina Kula' 'Pongchai Jaisri' 'Takashi Ishio'] In the field of data science, and for academics in general, the Python programming language is a popular choice, mainly because of its libraries for storing, manipulating, and gaining insight from data. Evidence includes the versatile set of machine learning…
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…