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In recent years, molecular representation learning has emerged as a key area of focus in various chemical tasks. However, many existing models fail to fully consider the geometric information of molecular structures, resulting in less…

Machine Learning · Computer Science 2023-06-29 Bumju Kwak , Jiwon Park , Taewon Kang , Jeonghee Jo , Byunghan Lee , Sungroh Yoon

Many machine learning tasks -- particularly those in affective computing -- are inherently subjective. When asked to classify facial expressions or to rate an individual's attractiveness, humans may disagree with one another, and no single…

Machine Learning · Computer Science 2022-11-24 Aneesha Sampath , Victoria Lin , Louis-Philippe Morency

Supervised models trained to predict properties from representations have been achieving high accuracy on a variety of tasks. For instance, the BERT family seems to work exceptionally well on the downstream task from NER tagging to the…

Computation and Language · Computer Science 2020-12-22 Tejas Vaidhya , Ayush Kaushal

Modern computational organic chemistry is becoming increasingly data-driven. There remain a large number of important unsolved problems in this area such as product prediction given reactants, drug discovery, and metric-optimized molecule…

Biomolecules · Quantitative Biology 2026-02-10 Josh Payne , Mario Srouji , Dian Ang Yap , Vineet Kosaraju

The paper benchmarks several Transformer models [4], to show how these models can judge sentiment from a news event. This signal can then be used for downstream modelling and signal identification for commodity trading. We find that…

Statistical Finance · Quantitative Finance 2024-05-24 Edward Sharkey , Philip Treleaven

Biomedical text mining is becoming increasingly important as the number of biomedical documents rapidly grows. With the progress in natural language processing (NLP), extracting valuable information from biomedical literature has gained…

Computation and Language · Computer Science 2019-10-21 Jinhyuk Lee , Wonjin Yoon , Sungdong Kim , Donghyeon Kim , Sunkyu Kim , Chan Ho So , Jaewoo Kang

Much progress has been made recently on text classification with methods based on neural networks. In particular, models using attention mechanism such as BERT have shown to have the capability of capturing the contextual information within…

Computation and Language · Computer Science 2020-06-14 Zhibin Lu , Pan Du , Jian-Yun Nie

Gene function prediction from microarray data is a first step toward better understanding the machinery of the cell from relatively cheap and easy-to-produce data. In this paper we investigate whether the knowledge of many metabolic…

Biological Physics · Physics 2007-05-23 Jean-Philippe Vert , Minoru Kanehisa

Protein function annotation is an important yet challenging task in biology. Recent deep learning advancements show significant potential for accurate function prediction by learning from protein sequences and structures. Nevertheless,…

Biomolecules · Quantitative Biology 2024-02-14 Zuobai Zhang , Jiarui Lu , Vijil Chenthamarakshan , Aurélie Lozano , Payel Das , Jian Tang

Feature transformation plays a critical role in enhancing machine learning model performance by optimizing data representations. Recent state-of-the-art approaches address this task as a continuous embedding optimization problem, converting…

Machine Learning · Computer Science 2025-08-29 Yang Gao , Dongjie Wang , Scott Piersall , Ye Zhang , Liqiang Wang

In this paper, we develop upon the topic of loss function learning, an emergent meta-learning paradigm that aims to learn loss functions that significantly improve the performance of the models trained under them. Specifically, we propose a…

Neural and Evolutionary Computing · Computer Science 2024-03-05 Christian Raymond , Qi Chen , Bing Xue , Mengjie Zhang

Pretrained language models have served as important backbones for natural language processing. Recently, in-domain pretraining has been shown to benefit various domain-specific downstream tasks. In the biomedical domain, natural language…

Computation and Language · Computer Science 2022-04-25 Hongyi Yuan , Zheng Yuan , Ruyi Gan , Jiaxing Zhang , Yutao Xie , Sheng Yu

Objective: This study quantifies the capabilities of GPT-3.5 and GPT-4 for clinical named entity recognition (NER) tasks and proposes task-specific prompts to improve their performance. Materials and Methods: We evaluated these models on…

Computation and Language · Computer Science 2024-01-26 Yan Hu , Qingyu Chen , Jingcheng Du , Xueqing Peng , Vipina Kuttichi Keloth , Xu Zuo , Yujia Zhou , Zehan Li , Xiaoqian Jiang , Zhiyong Lu , Kirk Roberts , Hua Xu

The problem of graph learning concerns the construction of an explicit topological structure revealing the relationship between nodes representing data entities, which plays an increasingly important role in the success of many graph-based…

Machine Learning · Statistics 2021-10-20 Xingyue Pu , Siu Lun Chau , Xiaowen Dong , Dino Sejdinovic

Recently, the pre-trained language model, BERT (and its robustly optimized version RoBERTa), has attracted a lot of attention in natural language understanding (NLU), and achieved state-of-the-art accuracy in various NLU tasks, such as…

Computation and Language · Computer Science 2019-09-30 Wei Wang , Bin Bi , Ming Yan , Chen Wu , Zuyi Bao , Jiangnan Xia , Liwei Peng , Luo Si

With the increasing research attention on fairness in information retrieval systems, more and more fairness-aware algorithms have been proposed to ensure fairness for a sustainable and healthy retrieval ecosystem. However, as the most…

Information Retrieval · Computer Science 2024-07-15 Fumian Chen , Dayu Yang , Hui Fang

Our goal is to enable a robot to learn how to sequence its actions to perform tasks specified as natural language instructions, given successful demonstrations from a human partner. The ability to plan high-level tasks can be factored as…

Robotics · Computer Science 2022-05-17 Shreya Sharma , Jigyasa Gupta , Shreshth Tuli , Rohan Paul , Mausam

BERT is a popular language model whose main pre-training task is to fill in the blank, i.e., predicting a word that was masked out of a sentence, based on the remaining words. In some applications, however, having an additional context can…

Computation and Language · Computer Science 2020-10-30 Timo I. Denk , Ana Peleteiro Ramallo

Elucidating gene function is one of the ultimate goals of plant science. Despite this, only ~15% of all genes in the model plant Arabidopsis thaliana have comprehensively experimentally verified functions. While bioinformatical gene…

Molecular Networks · Quantitative Biology 2024-08-15 Rohan Shawn Sunil , Shan Chun Lim , Manoj Itharajula , Marek Mutwil

In recent years, graph neural networks (GNNs) have been widely adopted in the representation learning of graph-structured data and provided state-of-the-art performance in various applications such as link prediction, node classification,…

Machine Learning · Computer Science 2021-04-14 Dasol Hwang , Jinyoung Park , Sunyoung Kwon , Kyung-Min Kim , Jung-Woo Ha , Hyunwoo J. Kim