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In deep neural networks, better results can often be obtained by increasing the complexity of previously developed basic models. However, it is unclear whether there is a way to boost performance by decreasing the complexity of such models.…

Machine Learning · Computer Science 2021-09-07 Junran Wu , Jianhao Li , Yicheng Pan , Ke Xu

Current approaches to genomic sequence modeling often struggle to align the inductive biases of machine learning models with the evolutionarily-informed structure of biological systems. To this end, we formulate a novel application of…

Machine Learning · Computer Science 2025-07-30 Raiyan R. Khan , Philippe Chlenski , Itsik Pe'er

Models of transcriptional regulation that assume equilibrium binding of transcription factors have been very successful at predicting gene expression from sequence in bacteria. However, analogous equilibrium models do not perform as well in…

Molecular Networks · Quantitative Biology 2021-10-14 Benjamin Zoller , Thomas Gregor , Gašper Tkačik

The widely used genetic pleiotropic analysis of multiple phenotypes are often designed for examining the relationship between common variants and a few phenotypes. They are not suited for both high dimensional phenotypes and high…

Machine Learning · Statistics 2015-12-04 Panpan Wang , Mohammad Rahman , Li Jin , Momiao Xiong

This study proposes MCEMOL (Multi-Constrained Evolutionary Molecular Design Framework), a molecular optimization approach integrating rule-based evolution with molecular crossover. MCEMOL employs dual-layer evolution: optimizing…

Neural and Evolutionary Computing · Computer Science 2026-01-16 Shanxian Lin , Wei Xia , Yuichi Nagata , Haichuan Yang

Transcriptomic foundation models pretrained with masked language modeling can achieve low pretraining loss yet produce poor cell representations for downstream tasks. We introduce whole-cell expression decoding (WCED), where models…

When reliable target structures are unavailable at scale or phenotypes arise from dysregulated pathways, transcriptomic perturbations provide a system-level functional readout for drug action. In this work, we formalize…

Machine Learning · Computer Science 2026-05-18 Ziyu Xu , Zijian Zhang , Liang Wang , Zhiyuan Liu , Qiang Liu , Shu Wu , Liang Wang

Gene/protein interactions provide critical information for a thorough understanding of cellular processes. Recently, considerable interest and effort has been focused on the construction and analysis of genome-wide gene networks. The large…

Molecular Networks · Quantitative Biology 2022-04-25 Xin Li , Hsinchun Chen , Zan Huang , Hua Su , Jesse D. Martinez

In many organisms the expression levels of each gene are controlled by the activation levels of known "Transcription Factors" (TF). A problem of considerable interest is that of estimating the "Transcription Regulation Networks" (TRN)…

Applications · Statistics 2010-11-09 Gareth M. James , Chiara Sabatti , Nengfeng Zhou , Ji Zhu

BioDynaMo is a biological processes simulator developed by an international community of researchers and software engineers working closely with neuroscientists. The authors have been working on gene expression, i.e. the process by which…

Quantitative Methods · Quantitative Biology 2018-03-13 Sadyk Sayfullin , Fedor Akhmetov , Manuel Mazzara , Ruslan Mustafin , Victor Rivera

Current molecular generative models primarily focus on improving drug-target binding affinity and specificity, often neglecting the system-level phenotypic effects elicited by compounds. Transcriptional profiles, as molecule-level readouts…

Chemical Physics · Physics 2025-09-29 Ran Song , Hui Liu

The adoption of machine learning (ML) and deep learning methods has revolutionized molecular medicine by driving breakthroughs in genomics, transcriptomics, drug discovery, and biological systems modeling. The increasing quantity,…

Motivation: Gene regulatory interactions are of fundamental importance to various biological functions and processes. However, only a few previous computational studies have claimed success in revealing genome-wide regulatory landscapes…

Molecular Networks · Quantitative Biology 2017-02-09 Shupeng Gui , Rui Chen , Liang Wu , Ji Liu , Hongyu Miao

Analyzing data from multiple sources offers valuable opportunities to improve the estimation efficiency of causal estimands. However, this analysis also poses many challenges due to population heterogeneity and data privacy constraints.…

Methodology · Statistics 2025-10-23 Rong Zhao , Jason Falvey , Xu Shi , Vernon M. Chinchilli , Chixiang Chen

Deep Learning based models are currently dominating most state-of-the-art solutions for disease prediction. Existing works employ RNNs along with multiple levels of attention mechanisms to provide interpretability. These deep learning…

Machine Learning · Statistics 2022-06-01 Subhadip Maji , Raghav Bali , Sree Harsha Ankem , Kishore V Ayyadevara

Binarization of gene expression data is a \textbf{critical prerequisite} for the synthesis of Boolean gene regulatory network (GRN) models from omics datasets. Because Boolean networks encode gene activity as binary variables, the accuracy…

Discrete Mathematics · Computer Science 2025-10-21 Ismail Belgacem , Franck Delaplace

Epigenetics encompasses mechanisms that can alter the expression of genes without changing the underlying genetic sequence. The epigenetic regulation of gene expression is initiated and sustained by several mechanisms such as DNA…

Genomics · Quantitative Biology 2025-04-08 Muhammad Tahir , Mahboobeh Norouzi , Shehroz S. Khan , James R. Davie , Soichiro Yamanaka , Ahmed Ashraf

The human connectome represents a network map of the brain's wiring diagram and the pattern into which its connections are organized is thought to play an important role in cognitive function. The generative rules that shape the topology of…

Objective: Modelling the associations from high-throughput experimental molecular data has provided unprecedented insights into biological pathways and signalling mechanisms. Graphical models and networks have especially proven to be useful…

Machine Learning · Statistics 2013-04-24 Marco Scutari , Radhakrishnan Nagarajan

Phylogenetic comparative methods (PCMs) are widely used to study trait evolution. However, many evolutionary histories involve reticulate evolutionary scenarios, such as hybridization, that violate core assumptions of these methods. In this…

Populations and Evolution · Quantitative Biology 2026-03-30 Lydia Morley , Emma Lehmberg , Sungsik Kong
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