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Therapeutic peptides have emerged as a pivotal modality in modern drug discovery, occupying a chemically and topologically rich space. While accurate prediction of their physicochemical properties is essential for accelerating peptide…

Machine Learning · Computer Science 2025-12-30 Seungeon Lee , Takuto Koyama , Itsuki Maeda , Shigeyuki Matsumoto , Yasushi Okuno

Peptides are essential in biological processes and therapeutics. In this study, we introduce Multi-Peptide, an innovative approach that combines transformer-based language models with Graph Neural Networks (GNNs) to predict peptide…

Quantitative Methods · Quantitative Biology 2024-07-08 Srivathsan Badrinarayanan , Chakradhar Guntuboina , Parisa Mollaei , Amir Barati Farimani

In this study, we generate and maintain a database of 10 million virtual lipids through METiS's in-house de novo lipid generation algorithms and lipid virtual screening techniques. These virtual lipids serve as a corpus for pre-training,…

Computation and Language · Computer Science 2025-05-06 Tianhao Yu , Cai Yao , Zhuorui Sun , Feng Shi , Lin Zhang , Kangjie Lyu , Xuan Bai , Andong Liu , Xicheng Zhang , Jiali Zou , Wenshou Wang , Chris Lai , Kai Wang

Large scale self-supervised pre-training of Transformer language models has advanced the field of Natural Language Processing and shown promise in cross-application to the biological `languages' of proteins and DNA. Learning effective…

Machine Learning · Computer Science 2021-12-15 Meredith V. Trotter , Cuong Q. Nguyen , Stephen Young , Rob T. Woodruff , Kim M. Branson

Peptide therapeutics, including macrocycles, peptide inhibitors, and bioactive linear peptides, play a crucial role in therapeutic development due to their unique physicochemical properties. However, predicting these properties remains…

Biomolecules · Quantitative Biology 2024-10-29 Leyao Wang , Rishab Pulugurta , Pranay Vure , Yinuo Zhang , Aastha Pal , Pranam Chatterjee

In recent years, natural language processing (NLP) models have demonstrated remarkable capabilities in various domains beyond traditional text generation. In this work, we introduce PeptideGPT, a protein language model tailored to generate…

Machine Learning · Computer Science 2024-10-28 Aayush Shah , Chakradhar Guntuboina , Amir Barati Farimani

With the emergence of Transformer architectures and their powerful understanding of textual data, a new horizon has opened up to predict the molecular properties based on text description. While SMILES are the most common form of…

Chemical Physics · Physics 2023-10-11 Suryanarayanan Balaji , Rishikesh Magar , Yayati Jadhav , Amir Barati Farimani

Pathology text mining is a challenging task given the reporting variability and constant new findings in cancer sub-type definitions. However, successful text mining of a large pathology database can play a critical role to advance 'big…

Computation and Language · Computer Science 2022-05-17 Thiago Santos , Amara Tariq , Susmita Das , Kavyasree Vayalpati , Geoffrey H. Smith , Hari Trivedi , Imon Banerjee

Intrinsically Disordered Proteins (IDPs) constitute a large and structure-less class of proteins with significant functions. The existence of IDPs challenges the conventional notion that the biological functions of proteins rely on their…

Biomolecules · Quantitative Biology 2024-11-26 Parisa Mollaei , Danush Sadasivam , Chakradhar Guntuboina , Amir Barati Farimani

Less than 1% of protein sequences are structurally and functionally annotated. Natural Language Processing (NLP) community has recently embraced self-supervised learning as a powerful approach to learn representations from unlabeled text,…

Biomolecules · Quantitative Biology 2020-12-08 Modestas Filipavicius , Matteo Manica , Joris Cadow , Maria Rodriguez Martinez

Most pre-trained language models (PLMs) construct word representations at subword level with Byte-Pair Encoding (BPE) or its variations, by which OOV (out-of-vocab) words are almost avoidable. However, those methods split a word into…

Computation and Language · Computer Science 2021-05-17 Wentao Ma , Yiming Cui , Chenglei Si , Ting Liu , Shijin Wang , Guoping Hu

Transformer architectures have proven to learn useful representations for protein classification and generation tasks. However, these representations present challenges in interpretability. In this work, we demonstrate a set of methods for…

Computation and Language · Computer Science 2021-03-30 Jesse Vig , Ali Madani , Lav R. Varshney , Caiming Xiong , Richard Socher , Nazneen Fatema Rajani

Language models pre-trained on biomedical corpora, such as BioBERT, have recently shown promising results on downstream biomedical tasks. Many existing pre-trained models, on the other hand, are resource-intensive and computationally heavy…

Computation and Language · Computer Science 2022-09-08 Omid Rohanian , Mohammadmahdi Nouriborji , Samaneh Kouchaki , David A. Clifton

While (large) language models have significantly improved over the last years, they still struggle to sensibly process long sequences found, e.g., in books, due to the quadratic scaling of the underlying attention mechanism. To address…

Computation and Language · Computer Science 2024-06-14 Tamara Czinczoll , Christoph Hönes , Maximilian Schall , Gerard de Melo

Accurate and efficient prediction of polymer properties is of great significance in polymer design. Conventionally, expensive and time-consuming experiments or simulations are required to evaluate polymer functions. Recently, Transformer…

Machine Learning · Computer Science 2023-04-27 Changwen Xu , Yuyang Wang , Amir Barati Farimani

Transformer architectures show significant promise for natural language processing. Given that a single pretrained model can be fine-tuned to perform well on many different tasks, these networks appear to extract generally useful linguistic…

Machine Learning · Computer Science 2019-10-29 Andy Coenen , Emily Reif , Ann Yuan , Been Kim , Adam Pearce , Fernanda Viégas , Martin Wattenberg

Large-scale pre-trained models like BERT, have obtained a great success in various Natural Language Processing (NLP) tasks, while it is still a challenge to adapt them to the math-related tasks. Current pre-trained models neglect the…

Computation and Language · Computer Science 2021-05-04 Shuai Peng , Ke Yuan , Liangcai Gao , Zhi Tang

This work describes experiments which probe the hidden representations of several BERT-style models for morphological content. The goal is to examine the extent to which discrete linguistic structure, in the form of morphological features…

Computation and Language · Computer Science 2020-04-08 Daniel Edmiston

Pre-trained Language Model (PLM) has become a representative foundation model in the natural language processing field. Most PLMs are trained with linguistic-agnostic pre-training tasks on the surface form of the text, such as the masked…

Computation and Language · Computer Science 2022-11-11 Yiming Cui , Wanxiang Che , Shijin Wang , Ting Liu

Recent years have witnessed the burgeoning of pretrained language models (LMs) for text-based natural language (NL) understanding tasks. Such models are typically trained on free-form NL text, hence may not be suitable for tasks like…

Computation and Language · Computer Science 2020-05-19 Pengcheng Yin , Graham Neubig , Wen-tau Yih , Sebastian Riedel
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