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Binding affinity optimization is crucial in early-stage drug discovery. While numerous machine learning methods exist for predicting ligand potency, their comparative efficacy remains unclear. This study evaluates the performance of…

Biomolecules · Quantitative Biology 2024-07-30 Nikolai Schapin , Carles Navarro , Albert Bou , Gianni De Fabritiis

Protein sequence design, determined by amino acid sequences, are essential to protein engineering problems in drug discovery. Prior approaches have resorted to evolutionary strategies or Monte-Carlo methods for protein design, but often…

Medical professionals frequently work in a data constrained setting to provide insights across a unique demographic. A few medical observations, for instance, informs the diagnosis and treatment of a patient. This suggests a unique setting…

Computation and Language · Computer Science 2022-12-06 Pankaj Sharma , Imran Qureshi , Minh Tran

Protein is linked to almost every life process. Therefore, analyzing the biological structure and property of protein sequences is critical to the exploration of life, as well as disease detection and drug discovery. Traditional protein…

Machine Learning · Computer Science 2021-12-08 Yijia Xiao , Jiezhong Qiu , Ziang Li , Chang-Yu Hsieh , Jie Tang

Data availability has dramatically increased in recent years, driving model-based control methods to exploit learning techniques for improving the system description, and thus control performance. Two key factors that hinder the practical…

Systems and Control · Electrical Eng. & Systems 2022-11-22 Elena Arcari , Andrea Carron , Melanie N. Zeilinger

Large Language Models (LLMs) are discovered to suffer from accurately retrieving key information. To address this, we propose Mask-Enhanced Autoregressive Prediction (MEAP), a simple yet effective training paradigm that seamlessly…

Computation and Language · Computer Science 2026-03-16 Xialie Zhuang , Zhikai Jia , Jianjin Li , Zhenyu Zhang , Li Shen , Zheng Cao , Shiwei Liu

The goal of optimization-based meta-learning is to find a single initialization shared across a distribution of tasks to speed up the process of learning new tasks. Conditional meta-learning seeks task-specific initialization to better…

Machine Learning · Computer Science 2020-10-20 Ruohan Wang , Yiannis Demiris , Carlo Ciliberto

There is considerable interest in predicting the pathogenicity of protein variants in human genes. Due to the sparsity of high quality labels, recent approaches turn to \textit{unsupervised} learning, using Multiple Sequence Alignments…

Machine Learning · Computer Science 2022-12-09 Allan Zhou , Nicholas C. Landolfi , Daniel C. O'Neill

At the intersection of the rapidly growing biological data landscape and advancements in Natural Language Processing (NLP), protein language models (PLMs) have emerged as a transformative force in modern research. These models have achieved…

Biomolecules · Quantitative Biology 2025-02-12 Lei Wang , Xudong Li , Han Zhang , Jinyi Wang , Dingkang Jiang , Zhidong Xue , Yan Wang

In this paper, we address the problem of reference tracking for uncertain nonlinear systems. Since collecting data from the target system (i.e., the system of interest) is often challenging, our objective is to design optimal controllers…

Artificial Intelligence · Computer Science 2026-05-22 Jiaqi Yan , Ankush Chakrabarty , Niklas Schmid , John Lygeros , Alisa Rupenyan

Vision-and-Language Pre-training (VLP) improves model performance for downstream tasks that require image and text inputs. Current VLP approaches differ on (i) model architecture (especially image embedders), (ii) loss functions, and (iii)…

Computer Vision and Pattern Recognition · Computer Science 2021-09-28 Tarik Arici , Mehmet Saygin Seyfioglu , Tal Neiman , Yi Xu , Son Train , Trishul Chilimbi , Belinda Zeng , Ismail Tutar

Meta-learning models, or models that learn to learn, have been a long-desired target for their ability to quickly solve new tasks. Traditional meta-learning methods can require expensive inner and outer loops, thus there is demand for…

Neural and Evolutionary Computing · Computer Science 2021-03-12 Kevin Frans , Olaf Witkowski

Prompt learning is a new paradigm in the Natural Language Processing (NLP) field which has shown impressive performance on a number of natural language tasks with common benchmarking text datasets in full, few-shot, and zero-shot…

Computation and Language · Computer Science 2022-05-12 Niall Taylor , Yi Zhang , Dan Joyce , Alejo Nevado-Holgado , Andrey Kormilitzin

Generative, explainable, and flexible recommender systems, derived using Large Language Models (LLM) are promising and poorly adapted to the cold-start user situation, where there is little to no history of interaction. The current…

Machine Learning · Computer Science 2025-07-23 Yushang Zhao , Huijie Shen , Dannier Li , Lu Chang , Chengrui Zhou , Yinuo Yang

In-context learning (ICL) is an astonishing emergent ability of large language models (LLMs). By presenting a prompt that includes multiple input-output pairs as examples and introducing a new query input, models can generate the…

Machine Learning · Computer Science 2023-10-06 Timothy Chu , Zhao Song , Chiwun Yang

In most machine learning training paradigms a fixed, often handcrafted, loss function is assumed to be a good proxy for an underlying evaluation metric. In this work we assess this assumption by meta-learning an adaptive loss function to…

Machine Learning · Computer Science 2019-05-16 Chen Huang , Shuangfei Zhai , Walter Talbott , Miguel Angel Bautista , Shih-Yu Sun , Carlos Guestrin , Josh Susskind

Protein function prediction is a pivotal task in drug discovery, significantly impacting the development of effective and safe therapeutics. Traditional machine learning models often struggle with the complexity and variability inherent in…

Machine Learning · Computer Science 2024-09-24 Bohao Xu , Yingzhou Lu , Yoshitaka Inoue , Namkyeong Lee , Tianfan Fu , Jintai Chen

Utilizing task-invariant knowledge acquired from related tasks as prior information, meta-learning offers a principled approach to learning a new task with limited data records. Sample-efficient adaptation of this prior information is a…

Machine Learning · Computer Science 2025-09-03 Yilang Zhang , Bingcong Li , Georgios B. Giannakis

Learning language of protein sequences, which captures non-local interactions between amino acids close in the spatial structure, is a long-standing bioinformatics challenge, which requires at least context-free grammars. However, complex…

Formal Languages and Automata Theory · Computer Science 2019-03-20 Witold Dyrka , François Coste , Juliette Talibart

Multimodal protein language models deliver strong performance on mutation-effect prediction, but training such models from scratch demands substantial computational resources. In this paper, we propose a fine-tuning framework called…

Quantitative Methods · Quantitative Biology 2026-02-02 Junde Xu , Yapin Shi , Lijun Lang , Taoyong Cui , Zhiming Zhang , Guangyong Chen , Jiezhong Qiu , Pheng-Ann Heng
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