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The development of automated experimental facilities and the digitization of experimental data have introduced numerous opportunities to radically advance chemical laboratories. As many laboratory tasks involve predicting and understanding…
Natural language processing for programming aims to use NLP techniques to assist programming. It is increasingly prevalent for its effectiveness in improving productivity. Distinct from natural language, a programming language is highly…
Large Language Models (LLMs) have revolutionized the field of Natural Language Processing (NLP) by automating traditional labor-intensive tasks and consequently accelerated the development of computer-aided applications. As researchers…
The startling success of ChatGPT and other large language models (LLMs) using transformer-based generative neural network architecture in applications such as natural language processing and image synthesis has many researchers excited…
Data-driven techniques have a large potential to transform and accelerate the chemical sciences. However, chemical sciences also pose the unique challenge of very diverse, small, fuzzy datasets that are difficult to leverage in conventional…
In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning…
The success of language models, especially transformer-based architectures, has trickled into other domains giving rise to "scientific language models" that operate on small molecules, proteins or polymers. In chemistry, language models…
The last decade in deep learning has brought on increasingly capable systems that are deployed on a wide variety of applications. In natural language processing, the field has been transformed by a number of breakthroughs including large…
As generative Artificial Intelligence (AI) technologies evolve, they offer unprecedented potential to automate and enhance various tasks, including coding. Natural Language-Oriented Programming (NLOP), a vision introduced in this paper,…
Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent…
Recent advances in Generative Artificial Intelligence, particularly Large Language Models (LLMs), have stimulated growing interest in automating or assisting Business Process Modeling tasks using natural language. Several approaches have…
Over the past few years, neural networks have re-emerged as powerful machine-learning models, yielding state-of-the-art results in fields such as image recognition and speech processing. More recently, neural network models started to be…
The GPT (Generative Pre-trained Transformer) language models are an artificial intelligence and natural language processing technology that enables automatic text generation. There is a growing interest in applying GPT language models to…
In recent years, Large Language Models (LLMs) have achieved significant success in natural language processing (NLP) and various interdisciplinary areas. However, applying LLMs to chemistry is a complex task that requires specialized domain…
We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…
Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to…
While automated chemical tools excel at specific tasks, they have struggled to capture the strategic thinking that characterizes expert chemical reasoning. Here we demonstrate that large language models (LLMs) can serve as powerful tools…
During the last decade, Natural Language Processing has become, after Computer Vision, the second field of Artificial Intelligence that was massively changed by the advent of Deep Learning. Regardless of the architecture, the language…
Natural Language Processing (NLP) aims to analyze text or speech via techniques in the computer science field. It serves applications in the domains of healthcare, commerce, education, and so on. Particularly, NLP has been widely applied to…
We provide an overview of the emergence of large language models for scientific computing applications. We highlight use cases that involve natural language processing of scientific documents and specialized languages designed to describe…