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Accurate extraction of molecular representations is a critical step in the drug discovery process. In recent years, significant progress has been made in molecular representation learning methods, among which multi-modal molecular…

Machine Learning · Computer Science 2025-05-13 Rong Yin , Ruyue Liu , Xiaoshuai Hao , Xingrui Zhou , Yong Liu , Can Ma , Weiping Wang

Computational biology and bioinformatics provide vast data gold-mines from protein sequences, ideal for Language Models taken from NLP. These LMs reach for new prediction frontiers at low inference costs. Here, we trained two…

Sequence-to-sequence attention-based models integrate an acoustic, pronunciation and language model into a single neural network, which make them very suitable for multilingual automatic speech recognition (ASR). In this paper, we are…

Audio and Speech Processing · Electrical Eng. & Systems 2018-06-15 Shiyu Zhou , Shuang Xu , Bo Xu

The analysis of coevolution of residues in homologous proteins is a powerful tool to predict their native conformation. The standard framework in which coevolutionary analysis is usually worked out is that of equilibrium Potts models,…

Biomolecules · Quantitative Biology 2020-02-11 D. Oriani , M. Cagiada , G. Tiana

Alignment of Large Language Models (LLMs) typically relies on Reinforcement Learning from Human Feedback (RLHF) with gradient-based optimizers such as Proximal Policy Optimization (PPO) or Group Relative Policy Optimization (GRPO). While…

Neural networks equipped with self-attention have parallelizable computation, light-weight structure, and the ability to capture both long-range and local dependencies. Further, their expressive power and performance can be boosted by using…

Computation and Language · Computer Science 2019-03-27 Tao Shen , Tianyi Zhou , Guodong Long , Jing Jiang , Chengqi Zhang

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

The structure and function of a protein are determined by its amino acid sequence. While random mutations change a protein's sequence, evolutionary forces shape its structural fold and biological activity. Studies have shown that neutral…

Biomolecules · Quantitative Biology 2024-11-15 Pranav Kantroo , Günter P. Wagner , Benjamin B. Machta

Machine learning methods are emerging as a universal paradigm for constructing correlative structure-property relationships in materials science based on multimodal characterization. However, this necessitates development of methods for…

Transformer-based language models display impressive reasoning-like behavior, yet remain brittle on tasks that require stable symbolic manipulation. This paper develops a unified perspective on these phenomena by interpreting self-attention…

Artificial Intelligence · Computer Science 2025-12-18 Sahil Rajesh Dhayalkar

Arabic is a Semitic language which is widely spoken with many dialects. Given the success of pre-trained language models, many transformer models trained on Arabic and its dialects have surfaced. While there have been an extrinsic…

Computation and Language · Computer Science 2022-10-19 Ahmed Abdelali , Nadir Durrani , Fahim Dalvi , Hassan Sajjad

Protein language models are a powerful tool for learning protein representations through pre-training on vast protein sequence datasets. However, traditional protein language models lack explicit structural supervision, despite its…

Biomolecules · Quantitative Biology 2024-02-09 Zuobai Zhang , Jiarui Lu , Vijil Chenthamarakshan , Aurélie Lozano , Payel Das , Jian Tang

Protein language models (PLMs) learn contextual representations from protein sequences and are profoundly impacting various scientific disciplines spanning protein design, drug discovery, and structural predictions. One particular research…

Quantitative Methods · Quantitative Biology 2024-02-07 Andreas Dounas , Tudor-Stefan Cotet , Alexander Yermanos

The increasing number of protein sequences decoded from genomes is opening up new avenues of research on linking protein sequence to function with transformer neural networks. Recent research has shown that the number of known protein…

Machine Learning · Computer Science 2022-06-23 Anowarul Kabir , Amarda Shehu

Deep learning has been widely used for protein engineering. However, it is limited by the lack of sufficient experimental data to train an accurate model for predicting the functional fitness of high-order mutants. Here, we develop SESNet,…

Quantitative Methods · Quantitative Biology 2023-04-10 Mingchen Li , Liqi Kang , Yi Xiong , Yu Guang Wang , Guisheng Fan , Pan Tan , Liang Hong

The Transformer architecture has significantly advanced deep learning, particularly in natural language processing, by effectively managing long-range dependencies. However, as the demand for understanding complex relationships grows,…

Computation and Language · Computer Science 2024-06-18 Qian Chen , Wen Wang , Qinglin Zhang , Siqi Zheng , Shiliang Zhang , Chong Deng , Hai Yu , Jiaqing Liu , Yukun Ma , Chong Zhang

Pretrained transformer models have demonstrated remarkable performance across various natural language processing tasks. These models leverage the attention mechanism to capture long- and short-range dependencies in the sequence. However,…

Computation and Language · Computer Science 2023-10-20 Qingru Zhang , Dhananjay Ram , Cole Hawkins , Sheng Zha , Tuo Zhao

Stochastic approximation (SA) that involves multiple coupled sequences, known as multiple-sequence SA (MSSA), finds diverse applications in the fields of signal processing and machine learning. However, existing theoretical understandings…

Machine Learning · Computer Science 2024-10-18 Yue Huang , Zhaoxian Wu , Shiqian Ma , Qing Ling

Sequence labeling is a fundamental task in natural language processing and has been widely studied. Recently, RNN-based sequence labeling models have increasingly gained attentions. Despite superior performance achieved by learning the long…

Computation and Language · Computer Science 2021-10-19 Wei Wei , Zanbo Wang , Xianling Mao , Guangyou Zhou , Pan Zhou , Sheng Jiang

Protein language models often take into consideration the alignment between a protein sequence and its textual description. However, they do not take structural information into consideration. Traditional methods treat sequence and…

Machine Learning · Computer Science 2026-03-10 Aditya Ranganath , Hasin Us Sami , Kowshik Thopalli , Bhavya Kailkhura , Wesam Sakla