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Using techniques borrowed from statistical physics and neural networks, we determine the parameters, associated with a scoring function, that are chosen optimally to ensure complete success in threading tests in a training set of proteins.…

Soft Condensed Matter · Physics 2009-11-07 Iksoo Chang , Marek Cieplak , Ruxandra I. Dima , Amos Maritan , Jayanth R. Banavar

Proteins are fundamental biological entities that play a key role in life activities. The amino acid sequences of proteins can be folded into stable 3D structures in the real physicochemical world, forming a special kind of…

Machine Learning · Computer Science 2023-01-04 Lirong Wu , Yufei Huang , Haitao Lin , Stan Z. Li

While all the information required for the folding of a protein is contained in its amino acid sequence, one has not yet learned how to extract this information to predict the three--dimensional, biologically active, native conformation of…

Biomolecules · Quantitative Biology 2009-11-10 R. A. Broglia , G. Tiana

In forecasting multiple time series, accounting for the individual features of each sequence can be challenging. To address this, modern deep learning methods for time series analysis combine a shared (global) model with local layers,…

Machine Learning · Computer Science 2025-02-14 Luca Butera , Giovanni De Felice , Andrea Cini , Cesare Alippi

Over the last 10-15 years a general understanding of the chemical reaction of protein folding has emerged from statistical mechanics. The lessons learned from protein folding kinetics based on energy landscape ideas have benefited protein…

Biomolecules · Quantitative Biology 2007-05-23 Michael C. Prentiss , Corey Hardin , Michael P. Eastwood , Chenghong Zong , Peter G. Wolynes

Predicting gene function from its DNA sequence is a fundamental challenge in biology. Many deep learning models have been proposed to embed DNA sequences and predict their enzymatic function, leveraging information in public databases…

Embeddings are a powerful way to enrich data-driven machine learning models with the world knowledge of large language models (LLMs). Yet, there is limited evidence on how to design effective LLM-based embedding pipelines for tabular…

Machine Learning · Computer Science 2026-03-19 Oksana Kolomenko , Ricardo Knauer , Erik Rodner

Deep predictive models of neuronal activity have recently enabled several new discoveries about the selectivity and invariance of neurons in the visual cortex. These models learn a shared set of nonlinear basis functions, which are linearly…

Neurons and Cognition · Quantitative Biology 2024-06-19 Polina Turishcheva , Max Burg , Fabian H. Sinz , Alexander Ecker

Large Artificial Neural Network (ANN) models have demonstrated success in various domains, including general text and image generation, drug discovery, and protein-RNA (ribonucleic acid) binding tasks. However, these models typically demand…

Biomolecules · Quantitative Biology 2025-11-13 Stanislav Selitskiy

Recent advances in coarse-grained lattice and off-lattice protein models are reviewed. The sequence dependence of thermodynamical folding properties are investigated and evidence for non-randomness of the binary sequences of good folders…

High Energy Physics - Lattice · Physics 2015-06-25 C. Peterson

Instruction embedding models have become common among state-of-the-art models, however are evaluated using a single prompt per task. The single-point evaluation ignores a main problem of the instruction-based approach namely: sensitivity to…

Computation and Language · Computer Science 2026-05-22 Yevhen Kostiuk , Kenneth Enevoldsen

Proteins are macromolecules that mediate a significant fraction of the cellular processes that underlie life. An important task in bioengineering is designing proteins with specific 3D structures and chemical properties which enable…

Quantitative Methods · Quantitative Biology 2022-05-31 Namrata Anand , Tudor Achim

Predicting the potential success of a book in advance is vital in many applications. This could help both publishers and readers in their decision-making process whether or not a book is worth publishing and reading, respectively. In this…

Computation and Language · Computer Science 2021-10-06 Muhammad Khalifa , Aminul Islam

Knowing the location of a protein within the cell is important for understanding its function, role in biological processes, and potential use as a drug target. Much progress has been made in developing computational methods that predict…

Quantitative Methods · Quantitative Biology 2013-08-02 Ramanuja Simha , Hagit Shatkay

Introduction: The extracellular matrix (ECM) is a networkof proteins and carbohydrates that has a structural and bio-chemical function. The ECM plays an important role in dif-ferentiation, migration and signaling. Several studies…

Quantitative Methods · Quantitative Biology 2022-02-17 Mohamed Ghafoor , Anh Nguyen

Pre-trained language models have recently emerged as a powerful tool for fine-tuning a variety of language tasks. Ideally, when models are pre-trained on large amount of data, they are expected to gain implicit knowledge. In this paper, we…

Computation and Language · Computer Science 2023-06-22 Mohamad Ballout , Ulf Krumnack , Gunther Heidemann , Kai-Uwe Kühnberger

In spite of decades of research, much remains to be discovered about folding: the detailed structure of the initial (unfolded) state, vestigial folding instructions remaining only in the unfolded state, the interaction of the molecule with…

Biological Physics · Physics 2018-11-26 Walter A. Simmons

Peptides play a pivotal role in a wide range of biological activities through participating in up to 40% protein-protein interactions in cellular processes. They also demonstrate remarkable specificity and efficacy, making them promising…

Biomolecules · Quantitative Biology 2024-02-09 Song Yin , Xuenan Mi , Diwakar Shukla

Recently developed deep learning techniques have significantly improved the accuracy of various speech and image recognition systems. In this paper we adapt some of these techniques for protein secondary structure prediction. We first train…

Machine Learning · Computer Science 2016-11-07 Akosua Busia , Jasmine Collins , Navdeep Jaitly

We analyze a dataset of retinal images using linear probes: linear regression models trained on some "target" task, using embeddings from a deep convolutional (CNN) model trained on some "source" task as input. We use this method across all…

Machine Learning · Computer Science 2021-07-27 Katy Blumer , Subhashini Venugopalan , Michael P. Brenner , Jon Kleinberg
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