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The rise of deep learning has marked significant progress in fields such as computer vision, natural language processing, and medical imaging, primarily through the adaptation of pre-trained models for specific tasks. Traditional…

Machine Learning · Computer Science 2024-04-25 Charith Chandra Sai Balne , Sreyoshi Bhaduri , Tamoghna Roy , Vinija Jain , Aman Chadha

The diverse nature of protein prediction tasks has traditionally necessitated specialized models, hindering the development of broadly applicable and computationally efficient Protein Language Models (PLMs). In this work, we introduce…

Recent advances in large language models have enabled deep research systems that generate expert-level reports through multi-step reasoning and evidence-based synthesis. However, evaluating such reports remains challenging: report quality…

Computation and Language · Computer Science 2026-03-11 Janghoon Han , Heegyu Kim , Changho Lee , Dahm Lee , Min Hyung Park , Hosung Song , Stanley Jungkyu Choi , Moontae Lee , Honglak Lee

The design of novel protein sequences with targeted functionalities underpins a central theme in protein engineering, impacting diverse fields such as drug discovery and enzymatic engineering. However, navigating this vast combinatorial…

Biomolecules · Quantitative Biology 2024-02-19 Yiheng Zhu , Zitai Kong , Jialu Wu , Weize Liu , Yuqiang Han , Mingze Yin , Hongxia Xu , Chang-Yu Hsieh , Tingjun Hou

We report a flexible language-model based deep learning strategy, applied here to solve complex forward and inverse problems in protein modeling, based on an attention neural network that integrates transformer and graph convolutional…

Biomolecules · Quantitative Biology 2023-10-20 Markus J. Buehler

Pre-trained protein models (PTPMs) represent a protein with one fixed embedding and thus are not capable for diverse tasks. For example, protein structures can shift, namely protein folding, between several conformations in various…

Artificial Intelligence · Computer Science 2022-02-08 Qiang Zhang , Zeyuan Wang , Yuqiang Han , Haoran Yu , Xurui Jin , Huajun Chen

Process mining enables the reconstruction and evaluation of business processes based on digital traces in IT systems. An increasingly important technique in this context is process prediction. Given a sequence of events of an ongoing trace,…

Machine Learning · Computer Science 2021-06-09 Dominic A. Neu , Johannes Lahann , Peter Fettke

Predicting the performance of deep learning (DL) models, such as execution time and resource utilization, is crucial for Neural Architecture Search (NAS), DL cluster schedulers, and other technologies that advance deep learning. The…

Performance · Computer Science 2025-02-04 Xinlong Zhao , Jiande Sun , Jia Zhang , Sujuan Hou , Shuai Li , Tong Liu , Ke Liu

The protein-ligand binding affinity (PLA) prediction goal is to predict whether or not the ligand could bind to a protein sequence. Recently, in PLA prediction, deep learning has received much attention. Two steps are involved in deep…

Quantitative Methods · Quantitative Biology 2024-05-21 Karim Abbasi , Parvin Razzaghi , Amin Ghareyazi , Hamid R. Rabiee

EEG-based emotion recognition (EER) has gained significant attention due to its potential for understanding and analyzing human emotions. While recent advancements in deep learning techniques have substantially improved EER, the field lacks…

Human-Computer Interaction · Computer Science 2025-07-23 Huan Liu , Shusen Yang , Yuzhe Zhang , Mengze Wang , Fanyu Gong , Chengxi Xie , Guanjian Liu , Zejun Liu , Yong-Jin Liu , Bao-Liang Lu , Dalin Zhang

Protein language models (PLMs) have shown promise in improving the understanding of protein sequences, contributing to advances in areas such as function prediction and protein engineering. However, training these models from scratch…

Machine Learning · Computer Science 2024-12-19 Shivasankaran Vanaja Pandi , Bharath Ramsundar

Deep Learning (DL) algorithms hold great promise for applications in the field of computational biophysics. In fact, the vast amount of available molecular structures, as well as their notable complexity, constitutes an ideal context in…

Soft Condensed Matter · Physics 2019-01-07 Marco Giulini , Raffaello Potestio

Biological data are extremely diverse, complex but also quite sparse. The recent developments in deep learning methods are offering new possibilities for the analysis of complex data. However, it is easy to be get a deep learning model that…

Machine Learning · Computer Science 2019-01-21 Florian Richoux , Charlène Servantie , Cynthia Borès , Stéphane Téletchéa

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

Deep learning is an advanced technology that relies on large-scale data and complex models for feature extraction and pattern recognition. It has been widely applied across various fields, including computer vision, natural language…

Genomics · Quantitative Biology 2024-12-24 Yindan Luo , Jiaxin Cai

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

The protein design problem involves finding polypeptide sequences folding into a given threedimensional structure. Its rigorous algorithmic solution is computationally demanding, involving a nested search in sequence and structure spaces.…

Quantum Physics · Physics 2024-07-11 Veronica Panizza , Philipp Hauke , Cristian Micheletti , Pietro Faccioli

Accurate information about protein content in the organism is instrumental for a better understanding of human biology and disease mechanisms. While the presence of certain types of proteins can be life-threatening, the abundance of others…

Quantitative Methods · Quantitative Biology 2022-01-19 Dmytro Fishman

Peptide identification in mass spectrometry-based proteomics is crucial for understanding protein function and dynamics. Traditional database search methods, though widely used, rely on heuristic scoring functions and statistical…

Quantitative Methods · Quantitative Biology 2024-05-13 Yonghan Yu , Ming Li

Motivation: State-of-the-art biomedical named entity recognition (BioNER) systems often require handcrafted features specific to each entity type, such as genes, chemicals and diseases. Although recent studies explored using neural network…

Information Retrieval · Computer Science 2018-10-09 Xuan Wang , Yu Zhang , Xiang Ren , Yuhao Zhang , Marinka Zitnik , Jingbo Shang , Curtis Langlotz , Jiawei Han