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Decision-making in complex systems often relies on machine learning models, yet highly accurate models such as XGBoost and neural networks can obscure the reasoning behind their predictions. In operations research applications,…

Machine Learning · Computer Science 2025-02-28 Gaurav Arwade , Sigurdur Olafsson

Transformers have gained increasing popularity in a wide range of applications, including Natural Language Processing (NLP), Computer Vision and Speech Recognition, because of their powerful representational capacity. However, harnessing…

We propose a novel approach to detect the binding between proteins making use of the anomalous diffraction of natively present heavy elements inside the molecule 3D structure. In particular, we suggest considering sulfur atoms contained in…

The integration of single-cell proteomic data is often hindered by the fragmented nature of targeted antibody panels. To address this limitation, we introduce scpFormer, a transformer-based foundation model designed for single-cell…

Quantitative Methods · Quantitative Biology 2026-04-23 Qifeng Zhou , Lei Yu , Yuzhi Guo , Yuwei Miao , Hehuan Ma , Wenliang Zhong , Lin Xu , Junzhou Huang

With the wide adoption of mobile devices, today's location tracking systems such as satellites, cellular base stations and wireless access points are continuously producing tremendous amounts of location data of moving objects. The ability…

Machine Learning · Computer Science 2020-07-24 Xiaochang Li , Bei Chen , Xuesong Lu

For protein sequence datasets, unlabeled data has greatly outpaced labeled data due to the high cost of wet-lab characterization. Recent deep-learning approaches to protein prediction have shown that pre-training on unlabeled data can yield…

Machine Learning · Computer Science 2020-12-02 Pascal Sturmfels , Jesse Vig , Ali Madani , Nazneen Fatema Rajani

Lattices are an efficient and effective method to encode ambiguity of upstream systems in natural language processing tasks, for example to compactly capture multiple speech recognition hypotheses, or to represent multiple linguistic…

Computation and Language · Computer Science 2019-06-05 Matthias Sperber , Graham Neubig , Ngoc-Quan Pham , Alex Waibel

Understanding the intertwined contributions of amino acid sequence and spatial structure is essential to explain protein behaviour. Here, we introduce INFUSSE (Integrated Network Framework Unifying Structure and Sequence Embeddings), a deep…

Quantitative Methods · Quantitative Biology 2025-11-07 Kevin Michalewicz , Mauricio Barahona , Barbara Bravi

Most deep learning methods that achieve high segmentation accuracy require deep network architectures that are too heavy and complex to run on embedded devices with limited storage and memory space. To address this issue, this paper…

Computer Vision and Pattern Recognition · Computer Science 2023-10-03 Luyi Qiu , Dayu Yu , Xiaofeng Zhang , Chenxiao Zhang

Biological networks provide insight into the complex organization of biological processes in a cell at the system level. They are an effective tool for understanding the comprehensive map of functional interactions, finding the functional…

Molecular Networks · Quantitative Biology 2017-09-14 Somaye Hashemifar

Deep learning has made significant progress in protein structure prediction, advancing the development of computational biology. However, despite the high accuracy achieved in predicting single-chain structures, a significant number of…

Biomolecules · Quantitative Biology 2024-03-08 Zhaoqun Li , Jingcheng Yu , Qiwei Ye

Protein-protein interactions (PPIs) are crucial in various biological processes and their study has significant implications for drug development and disease diagnosis. Existing deep learning methods suffer from significant performance…

Molecular Networks · Quantitative Biology 2023-05-16 Ziyuan Zhao , Peisheng Qian , Xulei Yang , Zeng Zeng , Cuntai Guan , Wai Leong Tam , Xiaoli Li

Predicting protein secondary structures such as alpha helices, beta sheets, and coils from amino acid sequences is essential for understanding protein function. This work presents a transformer-based model that applies attention mechanisms…

Artificial Intelligence · Computer Science 2025-12-10 Manzi Kevin Maxime

The search for high-affinity aptamers for targets such as proteins, small molecules, or cancer cells remains a formidable endeavor. Systematic Evolution of Ligands by EXponential Enrichment (SELEX) offers an iterative process to discover…

Biological Physics · Physics 2016-12-30 Fabian Spill , Zohar B. Weinstein , Atena Irani Shemirani , Nga Ho , Darash Desai , Muhammad H. Zaman

Proteins typically exist in complexes, interacting with other proteins or biomolecules to perform their specific biological roles. Research on single-chain protein modeling has been extensively and deeply explored, with advancements seen in…

Machine Learning · Computer Science 2025-09-09 Ruizhe Chen , Dongyu Xue , Xiangxin Zhou , Zaixiang Zheng , Xiangxiang Zeng , Quanquan Gu

Tracking entities in procedural language requires understanding the transformations arising from actions on entities as well as those entities' interactions. While self-attention-based pre-trained language encoders like GPT and BERT have…

Computation and Language · Computer Science 2019-09-09 Aditya Gupta , Greg Durrett

Understanding the relationships between protein sequence, structure and function is a long-standing biological challenge with manifold implications from drug design to our understanding of evolution. Recently, protein language models have…

Quantitative Methods · Quantitative Biology 2024-01-29 Dexiong Chen , Philip Hartout , Paolo Pellizzoni , Carlos Oliver , Karsten Borgwardt

We propose a framework for the joint inference of network topology, multi-type interaction kernels, and latent type assignments in heterogeneous interacting particle systems from multi-trajectory data. This learning task is a challenging…

Machine Learning · Statistics 2026-02-05 Quanjun Lang , Xiong Wang , Fei Lu , Mauro Maggioni

Proteins congregate into complexes to perform fundamental cellular functions. Phenotypic outcomes, in health and disease, are often mechanistically driven by the remodeling of protein complexes by protein coding mutations or cellular…

Deep learning has achieved remarkable success in modeling sequential data, including event sequences, temporal point processes, and irregular time series. Recently, transformers have largely replaced recurrent networks in these tasks.…

Machine Learning · Computer Science 2025-08-05 Ivan Karpukhin , Andrey Savchenko