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Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction…

Machine Learning · Computer Science 2024-08-21 Yifei Yang , Runhan Shi , Zuchao Li , Shu Jiang , Bao-Liang Lu , Yang Yang , Hai Zhao

Black-box variational inference (BBVI) scales poorly to high-dimensional problems when it is used to estimate a multivariate Gaussian approximation with a full covariance matrix. In this paper, we extend the batch-and-match (BaM) framework…

Machine Learning · Statistics 2025-04-03 Chirag Modi , Diana Cai , Lawrence K. Saul

We consider the testing and estimation of change-points -- locations where the distribution abruptly changes -- in a data sequence. A new approach, based on scan statistics utilizing graphs representing the similarity between observations,…

Methodology · Statistics 2015-02-18 Hao Chen , Nancy Zhang

Randomized libraries are increasingly popular in protein engineering and other biomedical research fields. Statistics of the libraries are useful to guide and evaluate randomized library construction. Previous works only give the mean of…

Quantitative Methods · Quantitative Biology 2024-05-28 Yong Kong

Next generation sequencing technology rapidly produces massive volume of data and quality control of this sequencing data is essential to any genomic analysis. Here we present MEEPTOOLS, which is a collection of open-source tools based on…

Genomics · Quantitative Biology 2015-12-11 Vishal N. Koparde , Hardik I. Parikh , Steven P. Bradley , Nihar U. Sheth

In this work, we propose a two-stage algorithm based on Bayesian modeling and computation aiming at quantifying analyte concentrations or quantities in complex mixtures with Raman spectroscopy. A hierarchical Bayesian model is built for…

Applications · Statistics 2018-05-22 Ningren Han , Rajeev J. Ram

Machine learning continues to grow in popularity in academia, in industry, and is increasingly used in other fields. However, most of the common metrics used to evaluate even simple binary classification models have shortcomings that are…

Machine Learning · Computer Science 2024-12-25 David H. Brown , Davide Chicco

Based on Restricted Boltzmann Machines (RBMs), an improved pseudo-stochastic sequential cipher generator is proposed. It is effective and efficient because of the two advantages: this generator includes a stochastic neural network that can…

Cryptography and Security · Computer Science 2016-08-18 Fei Hu , Xiaofei Xu , Tao Peng , Changjiu Pu , Li Li

We propose Convolutional Block Attention Module (CBAM), a simple yet effective attention module for feed-forward convolutional neural networks. Given an intermediate feature map, our module sequentially infers attention maps along two…

Computer Vision and Pattern Recognition · Computer Science 2018-07-19 Sanghyun Woo , Jongchan Park , Joon-Young Lee , In So Kweon

A major challenge in next-generation genome sequencing (NGS) is to assemble massive overlapping short reads that are randomly sampled from DNA fragments. To complete assembling, one needs to finish a fundamental task in many leading…

Genomics · Quantitative Biology 2015-05-26 Yang Li , XifengYan

Background: Several sources of noise obfuscate the identification of single nucleotide variation (SNV) in next generation sequencing data. For instance, errors may be introduced during library construction and sequencing steps. In addition,…

Genomics · Quantitative Biology 2015-03-05 Steve Hoffmann , Peter F. Stadler , Korbinian Strimmer

Beam search is a go-to strategy for decoding neural sequence models. The algorithm can naturally be viewed as a subset optimization problem, albeit one where the corresponding set function does not reflect interactions between candidates.…

Computation and Language · Computer Science 2023-06-26 Clara Meister , Martina Forster , Ryan Cotterell

With the advent of large language models (LLMs) and multimodal large language models (MLLMs), the potential of retrieval-augmented generation (RAG) has attracted considerable research attention. Various novel algorithms and models have been…

Computation and Language · Computer Science 2025-02-25 Jiajie Jin , Yutao Zhu , Guanting Dong , Yuyao Zhang , Xinyu Yang , Chenghao Zhang , Tong Zhao , Zhao Yang , Zhicheng Dou , Ji-Rong Wen

Change-point analysis plays a significant role in various fields to reveal discrepancies in distribution in a sequence of observations. While a number of algorithms have been proposed for high-dimensional data, kernel-based methods have not…

Methodology · Statistics 2023-01-10 Hoseung Song , Hao Chen

This paper presents the development and application of a Large Language Model Retrieval-Augmented Generation (LLM-RAG) system tailored for nanotechnology research. The system leverages the capabilities of a sophisticated language model to…

Computation and Language · Computer Science 2025-03-03 Achuth Chandrasekhar , Omid Barati Farimani , Olabode T. Ajenifujah , Janghoon Ock , Amir Barati Farimani

Bayesian change-point detection, together with latent variable models, allows to perform segmentation over high-dimensional time-series. We assume that change-points lie on a lower-dimensional manifold where we aim to infer subsets of…

Machine Learning · Statistics 2020-11-04 Lorena Romero-Medrano , Pablo Moreno-Muñoz , Antonio Artés-Rodríguez

Aligning reads to a reference sequence is a fundamental step in numerous bioinformatics pipelines. As a consequence, the sensitivity and precision of the mapping tool, applied with certain parameters to certain data, can critically affect…

Genomics · Quantitative Biology 2016-03-17 Karel Břinda , Valentina Boeva , Gregory Kucherov

Recent advances in deep neural networks have been developed via architecture search for stronger representational power. In this work, we focus on the effect of attention in general deep neural networks. We propose a simple and effective…

Computer Vision and Pattern Recognition · Computer Science 2018-07-19 Jongchan Park , Sanghyun Woo , Joon-Young Lee , In So Kweon

Single-Instruction, Multiple-Data (SIMD) random number generators (RNGs) take advantage of vector units to offer significant performance gain over non-vectorized libraries, but they often rely on batch production of deviates from…

Computation · Statistics 2014-12-17 Alireza S. Mahani , Mansour T. A. Sharabiani

Retrieval-Augmented Generation (RAG) addresses limitations of large language models (LLMs) by leveraging a vector database to provide more accurate and up-to-date information. When a user submits a query, RAG executes a vector search to…

Artificial Intelligence · Computer Science 2025-06-18 Taehee Jeong