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We apply a Transformer architecture, specifically BERT, to learn flexible and high quality molecular representations for drug discovery problems. We study the impact of using different combinations of self-supervised tasks for pre-training,…

Machine Learning · Computer Science 2020-11-30 Benedek Fabian , Thomas Edlich , Héléna Gaspar , Marwin Segler , Joshua Meyers , Marco Fiscato , Mohamed Ahmed

Gene regulatory networks (GRNs) are essential for understanding cell fate decisions and disease mechanisms, yet cross-species GRN inference from single-cell RNA-seq data remains challenging due to noise, sparsity, and cross-species…

Genomics · Quantitative Biology 2026-01-19 Shuai Yan , Qingzhi Yu , Wengfeng Dai , Xiang Cheng

Predicting phenotypes from gene expression data is a crucial task in biomedical research, enabling insights into disease mechanisms, drug responses, and personalized medicine. Traditional machine learning and deep learning rely on…

Machine Learning · Computer Science 2025-09-18 Kevin Dradjat , Massinissa Hamidi , Pierre Bartet , Blaise Hanczar

The past decade has seen a revolution in genomic technologies that enable a flood of genome-wide profiling of chromatin marks. Recent literature tried to understand gene regulation by predicting gene expression from large-scale chromatin…

Machine Learning · Computer Science 2017-11-08 Ritambhara Singh , Jack Lanchantin , Arshdeep Sekhon , Yanjun Qi

Genetic regulatory networks enable cells to respond to the changes in internal and external conditions by dynamically coordinating their gene expression profiles. Our ability to make quantitative measurements in these biochemical circuits…

Biological Physics · Physics 2015-03-17 Aleksandra M Walczak , Gašper Tkačik

Pre-trained models of code built on the transformer architecture have performed well on software engineering (SE) tasks such as predictive code generation, code summarization, among others. However, whether the vector representations from…

Software Engineering · Computer Science 2021-08-26 Anjan Karmakar , Romain Robbes

Structural and dynamical fingerprints of evolutionary optimization in biological networks are still unclear. We here analyze the dynamics of genetic regulatory networks responsible for the regulation of cell cycle and cell differentiation…

Molecular Networks · Quantitative Biology 2016-06-22 N. Aral , A. Kabakcioglu

Metagenomic data, comprising mixed multi-species genomes, are prevalent in diverse environments like oceans and soils, significantly impacting human health and ecological functions. However, current research relies on K-mer, which limits…

Genomics · Quantitative Biology 2024-12-30 ChenRui Duan , Zelin Zang , Yongjie Xu , Hang He , Zihan Liu , Siyuan Li , Zijia Song , Ju-Sheng Zheng , Stan Z. Li

The recent success of large foundation models in artificial intelligence has prompted the emergence of chemical pre-trained models. Despite the growing interest in large molecular pre-trained models that provide informative representations…

Machine Learning · Computer Science 2025-05-26 Jinho Chang , Jong Chul Ye

Deep learning techniques have revolutionised medical imaging, improving diagnostic accuracy and enabling both more accurate and earlier disease detection. However, the relationship between pre-training strategies and downstream performance…

Computer Vision and Pattern Recognition · Computer Science 2026-05-12 Felix Krones

With the urgent demand for generalized deep models, many pre-trained big models are proposed, such as BERT, ViT, GPT, etc. Inspired by the success of these models in single domains (like computer vision and natural language processing), the…

Computer Vision and Pattern Recognition · Computer Science 2024-04-11 Xiao Wang , Guangyao Chen , Guangwu Qian , Pengcheng Gao , Xiao-Yong Wei , Yaowei Wang , Yonghong Tian , Wen Gao

In this paper, we consider the problem of learning a linear regression model on a data domain of interest (target) given few samples. To aid learning, we are provided with a set of pre-trained regression models that are trained on…

Machine Learning · Computer Science 2023-06-27 Navjot Singh , Suhas Diggavi

Modeling biological sequences such as DNA, RNA, and proteins is crucial for understanding complex processes like gene regulation and protein synthesis. However, most current models either focus on a single type or treat multiple types of…

Genomics · Quantitative Biology 2024-10-16 Weixi Xiang , Xueting Han , Xiujuan Chai , Jing Bai

Pre-training text representations has recently been shown to significantly improve the state-of-the-art in many natural language processing tasks. The central goal of pre-training is to learn text representations that are useful for…

Computation and Language · Computer Science 2020-04-14 Shangwen Lv , Yuechen Wang , Daya Guo , Duyu Tang , Nan Duan , Fuqing Zhu , Ming Gong , Linjun Shou , Ryan Ma , Daxin Jiang , Guihong Cao , Ming Zhou , Songlin Hu

Autonomous driving requires operation in different behavioral modes ranging from lane following and intersection crossing to turning and stopping. However, most existing deep learning approaches to autonomous driving do not consider the…

Machine Learning · Computer Science 2019-01-15 Sauhaarda Chowdhuri , Tushar Pankaj , Karl Zipser

Retrieving gene functional networks from knowledge databases presents a challenge due to the mismatch between disease networks and subtype-specific variations. Current solutions, including statistical and deep learning methods, often fail…

Machine Learning · Computer Science 2025-02-25 Ziwei Yang , Zheng Chen , Xin Liu , Rikuto Kotoge , Peng Chen , Yasuko Matsubara , Yasushi Sakurai , Jimeng Sun

Understanding cell identity and function through single-cell level sequencing data remains a key challenge in computational biology. We present a novel framework that leverages gene-specific textual annotations from the NCBI Gene database…

Genomics · Quantitative Biology 2025-05-14 Douglas Jiang , Zilin Dai , Luxuan Zhang , Qiyi Yu , Haoqi Sun , Feng Tian

Graph-structured data is ubiquitous in the world which models complex relationships between objects, enabling various Web applications. Daily influxes of unlabeled graph data on the Web offer immense potential for these applications. Graph…

Machine Learning · Computer Science 2024-03-12 Yun Zhu , Yaoke Wang , Haizhou Shi , Zhenshuo Zhang , Dian Jiao , Siliang Tang

Processing time-dependent information requires cells to quantify the duration of past regulatory events and program the time span of future signals. At the single-cell level, timer mechanisms can be implemented with genetic circuits: sets…

Molecular Networks · Quantitative Biology 2021-03-16 Carlos Toscano-Ochoa , Jordi Garcia-Ojalvo

We build a Generative Pre-trained Transformer (GPT) model from scratch to solve sequential decision making tasks arising in contexts of operations research and management science which we call OMGPT. We first propose a general sequence…

Machine Learning · Computer Science 2025-05-21 Hanzhao Wang , Guanting Chen , Kalyan Talluri , Xiaocheng Li