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Scientists are attempting to use models of ever increasing complexity, especially in medicine, where gene-based diseases such as cancer require better modeling of cell regulation. Complex models suffer from uncertainty and experiments are…

Molecular Networks · Quantitative Biology 2018-06-01 Mahdi Imani , Roozbeh Dehghannasiri , Ulisses M. Braga-Neto , Edward R. Dougherty

Bayesian optimization offers a sample-efficient framework for navigating the exploration-exploitation trade-off in the vast design space of biological sequences. Whereas it is possible to optimize the various properties of interest jointly…

Design of de novo biological sequences with desired properties, like protein and DNA sequences, often involves an active loop with several rounds of molecule ideation and expensive wet-lab evaluations. These experiments can consist of…

The complexity of biomolecular interactions necessitates advanced methodologies to accurately capture their behavior in solution. In this work, we focus on monoclonal antibodies and adopt a multi-scale coarse-graining strategy for their…

Bayesian optimal experimental design (OED) seeks to conduct the most informative experiment under budget constraints to update the prior knowledge of a system to its posterior from the experimental data in a Bayesian framework. Such…

Machine Learning · Computer Science 2024-02-29 Rafael Orozco , Felix J. Herrmann , Peng Chen

Biomolecular interactions underpin almost all biological processes, and their rational design is central to programming new biological functions. Generative AI models have emerged as powerful tools for molecular design, yet most remain…

The consumption of microbial-contaminated food and water is responsible for the deaths of millions of people annually. Smartphone-based microscopy systems are portable, low-cost, and more accessible alternatives for the detection of Giardia…

Image and Video Processing · Electrical Eng. & Systems 2024-08-07 Suprim Nakarmi , Sanam Pudasaini , Safal Thapaliya , Pratima Upretee , Retina Shrestha , Basant Giri , Bhanu Bhakta Neupane , Bishesh Khanal

The rational design of novel molecules with desired bioactivity is a critical but challenging task in drug discovery, especially when treating a novel target family or understudied targets. Here, we propose PGMG, a pharmacophore-guided deep…

Biomolecules · Quantitative Biology 2022-07-05 Huimin Zhu , Renyi Zhou , Jing Tang , Min Li

. Genechip oligonucleotide microarrays have been used widely for transcriptional profiling of a large number of genes in a given paradigm. Gene expression estimation precedes biological inference and is given as a complex combination of…

Genomics · Quantitative Biology 2007-11-01 Radhakrishnan Nagarajan

Precision cancer medicine aims to determine the optimal treatment for each patient. In-vitro cancer drug sensitivity screens combined with multi-omics characterization of the cancer cells have become an important tool to achieve this aim.…

Methodology · Statistics 2024-03-14 Zhi Zhao , Marco Banterle , Alex Lewin , Manuela Zucknick

Probe-level models have led to improved performance in microarray studies but the various sources of probe-level contamination are still poorly understood. Data-driven analysis of probe performance can be used to quantify the uncertainty in…

Computational Engineering, Finance, and Science · Computer Science 2013-04-09 Leo Lahti , Laura L. Elo , Tero Aittokallio , Samuel Kaski

Orthogonal array, a classical and effective tool for collecting data, has been flourished with its applications in modern computer experiments and engineering statistics. Driven by the wide use of computer experiments with both qualitative…

Methodology · Statistics 2022-03-15 Yuanzhen He , C. Devon Lin , Fasheng Sun

Due to the wide range of timescales that are present in macromolecular systems, hierarchical multiscale strategies are necessary for their computational study. Coarse-graining (CG) allows to establish a link between different system…

Modern Out-of-Order (OoO) CPUs are complex systems with many components interleaved in non-trivial ways. Pinpointing performance bottlenecks and understanding the underlying causes of program performance issues are critical tasks to make…

Performance · Computer Science 2024-02-27 Hugo Pompougnac , Alban Dutilleul , Christophe Guillon , Nicolas Derumigny , Fabrice Rastello

High-density oligonucleotide arrays are among the most rapidly expanding technologies in biology today. In the {\sl GeneChip} system, the reconstruction of the target concentration depends upon the differential signal generated from…

Biological Physics · Physics 2009-11-07 Felix Naef , Daniel A. Lim , Nila Patil , Marcelo Magnasco

Bayesian optimal design is considered for experiments where the response distribution depends on the solution to a system of non-linear ordinary differential equations. The motivation is an experiment to estimate parameters in the equations…

Methodology · Statistics 2019-05-02 Antony Overstall , David Woods , Ben Parker

Systolic arrays are a promising computing concept which is in particular inline with CMOS technology trends and linear algebra operations found in the processing of artificial neural networks. The recent success of such deep learning…

Hardware Architecture · Computer Science 2020-06-26 Kevin Stehle , Günther Schindler , Holger Fröning

The design of molecules and materials with tailored properties is challenging, as candidate molecules must satisfy multiple competing requirements that are often difficult to measure or compute. While molecular structures, produced through…

Chemical Physics · Physics 2023-02-07 Julia Westermayr , Joe Gilkes , Rhyan Barrett , Reinhard J. Maurer

Microarray is a technology to quantitatively monitor the expression of large number of genes in parallel. It has become one of the main tools for global gene expression analysis in molecular biology research in recent years. The large…

Quantitative Methods · Quantitative Biology 2015-06-18 Min Xu

Integrating biology with complementary metal-oxide-semiconductor (CMOS) sensors can enable highly parallel measurements with minimal parasitic effects, significantly enhancing sensitivity. However, realizing this potential often requires…