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Similarity search over chemical compound databases is a fundamental task in the discovery and design of novel drug-like molecules. Such databases often encode molecules as non-negative integer vectors, called molecular descriptors, which…

Data Structures and Algorithms · Computer Science 2017-08-11 Yasuo Tabei , Simon J. Puglisi

Pre-trained LLMs have demonstrated substantial capabilities across a range of conventional natural language processing (NLP) tasks, such as summarization and entity recognition. In this paper, we explore the application of LLMs in the…

Quantitative Methods · Quantitative Biology 2024-08-14 Kamyar Zeinalipour , Neda Jamshidi , Monica Bianchini , Marco Maggini , Marco Gori

In drug discovery, highly automated high-throughput laboratories are used to screen a large number of compounds in search of effective drugs. These experiments are expensive, so one might hope to reduce their cost by only experimenting on a…

Machine Learning · Computer Science 2025-04-15 Ihor Neporozhnii , Julien Roy , Emmanuel Bengio , Jason Hartford

Sequence labeling architectures use word embeddings for capturing similarity, but suffer when handling previously unseen or rare words. We investigate character-level extensions to such models and propose a novel architecture for combining…

Computation and Language · Computer Science 2016-11-15 Marek Rei , Gamal K. O. Crichton , Sampo Pyysalo

Instead of mining coherent topics from a given text corpus in a completely unsupervised manner, seed-guided topic discovery methods leverage user-provided seed words to extract distinctive and coherent topics so that the mined topics can…

Computation and Language · Computer Science 2023-01-12 Yu Zhang , Yunyi Zhang , Martin Michalski , Yucheng Jiang , Yu Meng , Jiawei Han

A system of nested dichotomies is a method of decomposing a multi-class problem into a collection of binary problems. Such a system recursively splits the set of classes into two subsets, and trains a binary classifier to distinguish…

Machine Learning · Statistics 2016-07-06 Tim Leathart , Bernhard Pfahringer , Eibe Frank

Agricultural research has accelerated in recent years, yet farmers often lack the time and resources for on-farm research due to the demands of crop production and farm operations. Seed classification offers valuable insights into quality…

Computer Vision and Pattern Recognition · Computer Science 2025-05-29 Elhoucine Elfatimia , Recep Eryigitb , Lahcen Elfatimi

Branch-and-Bound (B\&B) is an exact method in integer programming that recursively divides the search space into a tree. During the resolution process, determining the next subproblem to explore within the tree-known as the search…

Machine Learning · Computer Science 2024-12-18 Gwen Maudet , Grégoire Danoy

Motivation Protein fold recognition is an important problem in structural bioinformatics. Almost all traditional fold recognition methods use sequence (homology) comparison to indirectly predict the fold of a tar get protein based on the…

Machine Learning · Computer Science 2017-06-06 Jie Hou , Badri Adhikari , Jianlin Cheng

Vector search, which returns the vectors most similar to a given query vector from a large vector dataset, underlies many important applications such as search, recommendation, and LLMs. To be economic, vector search needs to be efficient…

Pattern set mining, which is the task of finding a good set of patterns instead of all patterns, is a fundamental problem in data mining. Many different definitions of what constitutes a good set have been proposed in recent years. In this…

Databases · Computer Science 2025-07-14 Maiju Karjalainen , Pauli Miettinen

Despite the constant evolution of similarity searching research, it continues to face the same challenges stemming from the complexity of the data, such as the curse of dimensionality and computationally expensive distance functions.…

Information Retrieval · Computer Science 2022-10-06 Jaroslav Oľha , Terézia Slanináková , Martin Gendiar , Matej Antol , Vlastislav Dohnal

In recent years, there has been an increasing demand on efficient algorithms for large scale change point detection problems. To this end, we propose seeded binary segmentation, an approach relying on a deterministic construction of…

Methodology · Statistics 2023-03-13 Solt Kovács , Housen Li , Peter Bühlmann , Axel Munk

Sequence comparison across multiple organisms aids in the detection of regions under selection. However, resource limitations require a prioritization of genomes to be sequenced. This prioritization should be grounded in two considerations:…

Genomics · Quantitative Biology 2007-05-23 Jon D. McAuliffe , Michael I. Jordan , Lior Pachter

Proteomics is the large-scale analysis of the proteins. The common method for identifying proteins and characterising their amino acid sequences is to digest the proteins into peptides, analyse the peptides using mass spectrometry and…

Computational Engineering, Finance, and Science · Computer Science 2019-02-05 Samaneh Azari , Bing Xue , Mengjie Zhang , Lifeng Peng

Tree-based models have proven to be an effective solution for web ranking as well as other problems in diverse domains. This paper focuses on optimizing the runtime performance of applying such models to make predictions, given an…

Databases · Computer Science 2013-04-29 Nima Asadi , Jimmy Lin , Arjen P. de Vries

Active learning is a popular methodology in text classification - known in the legal domain as "predictive coding" or "Technology Assisted Review" or "TAR" - due to its potential to minimize the required review effort to build effective…

Information Retrieval · Computer Science 2019-06-12 Christian J. Mahoney , Nathaniel Huber-Fliflet , Haozhen Zhao , Jianping Zhang , Peter Gronvall , Shi Ye

Our work addresses the problem of unsupervised Aspect Category Detection using a small set of seed words. Recent works have focused on learning embedding spaces for seed words and sentences to establish similarities between sentences and…

Computation and Language · Computer Science 2023-11-17 Thi-Nhung Nguyen , Hoang Ngo , Kiem-Hieu Nguyen , Tuan-Dung Cao

Biological sequence comparison is a key step in inferring the relatedness of various organisms and the functional similarity of their components. Thanks to the Next Generation Sequencing efforts, an abundance of sequence data is now…

Machine Learning · Computer Science 2016-09-13 Dhananjay Kimothi , Akshay Soni , Pravesh Biyani , James M. Hogan

Decision trees are well-known due to their ease of interpretability. To improve accuracy, we need to grow deep trees or ensembles of trees. These are hard to interpret, offsetting their original benefits. Shapley values have recently become…

Machine Learning · Computer Science 2023-01-26 Peng Yu , Chao Xu , Albert Bifet , Jesse Read