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Recent advancements in large language models (LLMs) have demonstrated impressive performance in molecular generation, which offers potential to accelerate drug discovery. However, the current LLMs overlook a critical requirement for drug…

Machine Learning · Computer Science 2025-02-18 Hyosoon Jang , Yunhui Jang , Jaehyung Kim , Sungsoo Ahn

Evolving software is challenging, even more when it exists in many different variants. Such software evolves not only in time, but also in space--another dimension of complexity. While evolution in space is supported by a variety of…

Software Engineering · Computer Science 2021-12-03 Christoph Derks , Daniel Strüber , Thorsten Berger

Previous studies have shown that automated text-mining tools are becoming increasingly important for successfully unlocking variant information in scientific literature at large scale. Despite multiple attempts in the past, existing tools…

Computation and Language · Computer Science 2022-04-08 Chih-Hsuan Wei , Alexis Allot , Kevin Riehle , Aleksandar Milosavljevic , Zhiyong Lu

Dependency analysis is recognized as an important field of software engineering due to a variety of reasons. There exists a large pool of tools providing assistance to software developers and architects. Analysis of inter- and intra-project…

Software Engineering · Computer Science 2021-04-20 V. Repinskiy , V. Kovalenko

The de novo design of drug molecules is recognized as a time-consuming and costly process, and computational approaches have been applied in each stage of the drug discovery pipeline. Variational autoencoder is one of the computer-aided…

Quantum Physics · Physics 2021-12-24 Junde Li , Swaroop Ghosh

Recent advances in machine learning have made significant contributions to drug discovery. Deep neural networks in particular have been demonstrated to provide significant boosts in predictive power when inferring the properties and…

Machine Learning · Computer Science 2016-11-11 Han Altae-Tran , Bharath Ramsundar , Aneesh S. Pappu , Vijay Pande

Neuroevolution is one of the methodologies that can be used for learning optimal architecture during training. It uses evolutionary algorithms to generate the topology of artificial neural networks and its parameters. The main benefits are…

Neural and Evolutionary Computing · Computer Science 2022-08-30 M. Pietroń , D. Żurek , K. Faber , R. Corizzo

Command-line bioinformatics tools remain essential for genomic analysis, yet their diversity in syntax and parameterization presents a persistent barrier to productive research. We present oxo-call, a Rust-based command-line assistant that…

Genomics · Quantitative Biology 2026-04-15 Yun Peng , Yujun Sun , Jia Ding , Bin Yan , Zhangyu Wang , Chunyang Wang , Chenyang Shu , Jian-Guo Zhou , Shixiang Wang

Deep learning is emerging as an effective tool in drug discovery, with potential applications in both predictive and generative models. Generative Flow Networks (GFlowNets/GFNs) are a recently introduced method recognized for the ability to…

Machine Learning · Computer Science 2023-11-08 Elaine Lau , Nikhil Vemgal , Doina Precup , Emmanuel Bengio

Since 2014, very deep convolutional neural networks have been proposed and become the must-have weapon for champions in all kinds of competition. In this report, a pipeline is introduced to perform the classification of smoking and calling…

Computer Vision and Pattern Recognition · Computer Science 2023-11-14 Miaowei Wang , Alexander William Mohacey , Hongyu Wang , James Apfel

Large Language Models (LLMs) have made query reformulation ubiquitous in modern retrieval and Retrieval-Augmented Generation (RAG) pipelines, enabling the generation of multiple semantically equivalent query variants. However, executing the…

Information Retrieval · Computer Science 2026-04-27 Negar Arabzadeh , Andrew Drozdov , Michael Bendersky , Matei Zaharia

Identification of cancer driver genes is fundamental for the development of targeted therapeutic interventions. The integration of mutational profiles with protein-protein interaction (PPI) networks offers a promising avenue for their…

Quantum Physics · Physics 2025-11-05 Patricia Marques , Andreas Wichert , Duarte Magano , Bruno Coutinho

Generating as diverse molecules as possible with desired properties is crucial for drug discovery research, which invokes many approaches based on deep generative models today. Despite recent advancements in these models, particularly in…

Machine Learning · Computer Science 2024-07-17 Changhun Lee , Gyumin Lee

Next-generation sequencing techniques have facilitated a large scale analysis of human genetic variation. Despite the advances in sequencing speeds, the computational discovery of structural variants is not yet standard. It is likely that…

Diagnosis and risk stratification of cancer and many other diseases require the detection of genomic breakpoints as a prerequisite of calling copy number alterations (CNA). This, however, is still challenging and requires time-consuming…

The mutations of a complex systemic disease like cancer can be modeled as stuck-at faults in the Boolean system paradigm. For a class of multiple faults, the fault identification is exceptionally significant under the incomplete access of…

Systems and Control · Computer Science 2018-09-11 Anuj Deshpande , Ritwik Kumar Layek

We propose a resampling-based fast variable selection technique for detecting relevant single nucleotide polymorphisms (SNP) in a multi-marker mixed effect model. Due to computational complexity, current practice primarily involves testing…

Applications · Statistics 2025-04-30 Subhabrata Majumdar , Saonli Basu , Matt McGue , Snigdhansu Chatterjee

Deep convolutional neural networks comprise a subclass of deep neural networks (DNN) with a constrained architecture that leverages the spatial and temporal structure of the domain they model. Convolutional networks achieve the best…

Machine Learning · Computer Science 2015-10-13 Izhar Wallach , Michael Dzamba , Abraham Heifets

Genome data are crucial in modern medicine, offering significant potential for diagnosis and treatment. Thanks to technological advancements, many millions of healthy and diseased genomes have already been sequenced; however, obtaining the…

Genomics · Quantitative Biology 2024-06-18 Teddy Lazebnik , Liron Simon-Keren

This paper introduces a novel Deep Researcher architecture designed to generate detailed research reports on complex PhD level topics by addressing the inherent limitations of the Parallel Scaling paradigm. Our system utilizes two key…

Artificial Intelligence · Computer Science 2026-01-29 Saurav Prateek
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