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How to usefully encode compositional task structure has long been a core challenge in AI. Recent work in chain of thought prompting has shown that for very large neural language models (LMs), explicitly demonstrating the inferential steps…

Large Language Models (LLMs) have demonstrated significant improvements in reasoning capabilities through supervised fine-tuning and reinforcement learning. However, when training reasoning models, these approaches are primarily applicable…

Large Language Models (LLMs), despite their great power in language generation, often encounter challenges when dealing with intricate and knowledge-demanding queries in specific domains. This paper introduces a novel approach to enhance…

Protein language models (pLMs) pre-trained on vast protein sequence databases excel at various downstream tasks but often lack the structural knowledge essential for some biological applications. To address this, we introduce a method to…

Neural Networks (NNs) are effective models for refining the accuracy of molecular dynamics, opening up new fields of application. Typically trained bottom-up, atomistic NN potential models can reach first-principle accuracy, while…

Cutting-edge Artificial Intelligence (AI) techniques keep reshaping our view of the world. For example, Large Language Models (LLMs) based applications such as ChatGPT have shown the capability of generating human-like conversation on…

Large language models (LLMs) are beginning to reshape how chemists plan and run reactions in organic synthesis. Trained on millions of reported transformations, these text-based models can propose synthetic routes, forecast reaction…

The transformative influence of Large Language Models (LLMs) is profoundly reshaping the Artificial Intelligence (AI) technology domain. Notably, ChatGPT distinguishes itself within these models, demonstrating remarkable performance in…

Predicting enzymatic reactions is crucial for applications in biocatalysis, metabolic engineering, and drug discovery, yet it remains a complex and resource-intensive task. Large Language Models (LLMs) have recently demonstrated remarkable…

The paradigm of large language models in natural language processing (NLP) has also shown promise in modeling biological languages, including proteins, RNA, and DNA. Both the auto-regressive generation paradigm and evaluation metrics have…

Discovering novel catalysts requires complex reasoning involving multiple chemical properties and resultant trade-offs, leading to a combinatorial growth in the search space. While large language models (LLM) have demonstrated novel…

For centuries, researchers have sought out ways to connect disparate areas of knowledge. While early scholars (Galileo, da Vinci, etc.) were experts across fields, specialization has taken hold later. With the advent of Artificial…

Large language models (LLMs) such as OpenAI's ChatGPT hold potential for automating engineering analysis, yet their reliability in solving multi-step statics problems remains uncertain. This study evaluates the performance of ChatGPT-4o and…

ChatGPT is a powerful language model from OpenAI that is arguably able to comprehend and generate text. ChatGPT is expected to have a large impact on society, research, and education. An essential step to understand ChatGPT's expected…

This paper delves into the capabilities of large language models (LLMs), specifically focusing on advancing the theoretical comprehension of chain-of-thought prompting. We investigate how LLMs can be effectively induced to generate a…

The deep Convolutional Neural Network (CNN) is the state-of-the-art solution for large-scale visual recognition. Following basic principles such as increasing the depth and constructing highway connections, researchers have manually…

Recent advancements in large language models (LLMs) have demonstrated strong potential for enabling domain-specific intelligence. In this work, we present our vision for building an AI-powered chemical brain, which frames chemical…

The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehensive datasets, currently hinder our ability to predict these…

The ChatGPT, a lite and conversational variant of Generative Pretrained Transformer 4 (GPT-4) developed by OpenAI, is one of the milestone Large Language Models (LLMs) with billions of parameters. LLMs have stirred up much interest among…

Background: Over the past few decades, the process and methodology of automated question generation (AQG) have undergone significant transformations. Recent progress in generative natural language models has opened up new potential in the…