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Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic notations, with emerging extensions to incorporate multi-modal…

Machine Learning · Computer Science 2025-05-23 Ziqing Wang , Kexin Zhang , Zihan Zhao , Yibo Wen , Abhishek Pandey , Han Liu , Kaize Ding

Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We…

As the atomistic simulations of materials science move from traditional potentials to machine learning interatomic potential (MLIP), the field is entering the second phase focused on discovering and explaining new material phenomena. While…

Materials Science · Physics 2025-01-27 Musanna Galib , Mewael Isiet , Mauricio Ponga

Recent years have witnessed the rising popularity of Natural Language Processing (NLP) and related fields such as Artificial Intelligence (AI) and Machine Learning (ML). Many online courses and resources are available even for those without…

Computers and Society · Computer Science 2018-11-30 Irene Li , Alexander R. Fabbri , Robert R. Tung , Dragomir R. Radev

Deep learning has become the dominant approach in coping with various tasks in Natural LanguageProcessing (NLP). Although text inputs are typically represented as a sequence of tokens, there isa rich variety of NLP problems that can be best…

Computation and Language · Computer Science 2022-10-21 Lingfei Wu , Yu Chen , Kai Shen , Xiaojie Guo , Hanning Gao , Shucheng Li , Jian Pei , Bo Long

The ACL Anthology is an online repository that serves as a comprehensive collection of publications in the field of natural language processing (NLP) and computational linguistics (CL). This paper presents a tool called ``ACL Anthology…

Computation and Language · Computer Science 2023-11-01 Chen Tang , Frank Guerin , Chenghua Lin

Natural Language Processing (NLP) is widely used in fields like machine translation and sentiment analysis. However, traditional NLP models struggle with accuracy and efficiency. This paper introduces Deep Convolutional Neural Networks…

Computation and Language · Computer Science 2024-12-23 Chang Weng , Scott Rood , Mehdi Ali Ramezani , Amir Aslani , Reza Zarrab , Wang Zwuo , Sanjeev Salimans , Tim Satheesh

The emergence of artificial intelligence has profoundly impacted computational chemistry, particularly through machine-learned potentials (MLPs), which offer a balance of accuracy and efficiency in calculating atomic energies and forces to…

Chemical Physics · Physics 2024-12-17 Rolf David , Miguel de la Puente , Axel Gomez , Olaia Anton , Guillaume Stirnemann , Damien Laage

The development of AI-assisted chemical synthesis tools requires comprehensive datasets covering diverse reaction types, yet current high-throughput experimental (HTE) approaches are expensive and limited in scope. Chemical literature…

Information Retrieval · Computer Science 2025-07-01 Kexin Chen , Yuyang Du , Junyou Li , Hanqun Cao , Menghao Guo , Xilin Dang , Lanqing Li , Jiezhong Qiu , Pheng Ann Heng , Guangyong Chen

In the last few years, we have seen the transformative impact of deep learning in many applications, particularly in speech recognition and computer vision. Inspired by Google's Inception-ResNet deep convolutional neural network (CNN) for…

Machine Learning · Statistics 2018-08-15 Garrett B. Goh , Charles Siegel , Abhinav Vishnu , Nathan O. Hodas , Nathan Baker

In recent years, deep learning has revolutionized natural language processing (NLP) by enabling the development of models that can learn complex representations of language data, leading to significant improvements in performance across a…

Computation and Language · Computer Science 2023-10-17 Guanghua Wang , Weili Wu

This article reviews recent advances in applying natural language processing (NLP) to Electronic Health Records (EHRs) for computational phenotyping. NLP-based computational phenotyping has numerous applications including diagnosis…

Computation and Language · Computer Science 2018-06-18 Zexian Zeng , Yu Deng , Xiaoyu Li , Tristan Naumann , Yuan Luo

The utility and power of Natural Language Processing (NLP) seems destined to change our technological society in profound and fundamental ways. However there are, to date, few accessible descriptions of the science of NLP that have been…

Computation and Language · Computer Science 2012-09-28 Kevin Mote

The development of large language models and multi-modal models has enabled the appealing idea of generating novel molecules from text descriptions. Generative modeling would shift the paradigm from relying on large-scale chemical screening…

Machine Learning · Computer Science 2025-08-25 Yifan Deng , Spencer S. Ericksen , Anthony Gitter

BNLP is an open source language processing toolkit for Bengali language consisting with tokenization, word embedding, POS tagging, NER tagging facilities. BNLP provides pre-trained model with high accuracy to do model based tokenization,…

Computation and Language · Computer Science 2021-12-02 Sagor Sarker

Conducting literature reviews for scientific papers is essential for understanding research, its limitations, and building on existing work. It is a tedious task which makes an automatic literature review generator appealing. Unfortunately,…

Large language models (LLMs) offer new opportunities for automated data extraction and property prediction across materials science, yet their use in superconductivity research remains limited. Here we construct a large experimental…

Materials Science · Physics 2025-12-12 Suman Itani , Yibo Zhang , Ranjit Itani , Jiadong Zang

Reproducing results in publications by distributing publicly available source code is becoming ever more popular. Given the difficulty of reproducing machine learning (ML) experiments, there have been significant efforts in reducing the…

Computation and Language · Computer Science 2021-09-09 Paul Landes , Barbara Di Eugenio , Cornelia Caragea

It is presented here a machine learning-based (ML) natural language processing (NLP) approach capable to automatically recognize and extract categorical and numerical parameters from a corpus of articles. The approach (named a.RIX) operates…

Computation and Language · Computer Science 2021-10-07 Amauri J Paula
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