相关论文: Generative Language Model for Catalyst Discovery

Retrieving molecular structures from tandem mass spectra is a crucial step in rapid compound identification. Existing retrieval methods, such as traditional mass spectral library matching, suffer from limited spectral library coverage,…

Large neural language models trained on massive amounts of text have emerged as a formidable strategy for Natural Language Understanding tasks. However, the strength of these models as Natural Language Generators is less clear. Though…

AI and generative AI tools, including chatbots like ChatGPT that rely on large language models (LLMs), have burst onto the scene this year, creating incredible opportunities to increase work productivity and improve our lives. Statisticians…

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…

This work aims to employ natural language generation (NLG) to rapidly generate items for English language learning applications: this requires both language models capable of generating fluent, high-quality English, and to control the…

Generative Pre-trained Transformers (GPTs) have recently been scaled to unprecedented sizes in the history of machine learning. These models, solely trained on the language modeling objective, have been shown to exhibit outstanding few-shot…

Transformer-based large language models have remarkable potential to accelerate design optimization for applications such as drug development and materials discovery. Self-supervised pretraining of transformer models requires large-scale…

This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables. We propose the Latent…

This paper highlights a shift in how to approach material generation. Instead of material-to-material, we propose a language-to-material generation architecture that utilizes millions of untapped data points. Using a web scraper to collect…

The discovery of novel catalysts tailored for particular applications is a major challenge for the twenty-first century. Traditional methods for this include time-consuming and expensive experimental trial-and-error approaches in labs based…

Generative pretraining (the "GPT" in ChatGPT) enables language models to learn from vast amounts of internet text without human supervision. This approach has driven breakthroughs across AI by allowing deep neural networks to learn from…

There is enormous enthusiasm and concerns in using large language models (LLMs) in healthcare, yet current assumptions are all based on general-purpose LLMs such as ChatGPT. This study develops a clinical generative LLM, GatorTronGPT, using…

Inorganic synthesis planning currently relies primarily on heuristic approaches or machine-learning models trained on limited datasets, which constrains its generality. We demonstrate that language models, without task-specific fine-tuning,…

Natural language is expected to be a key medium for various human-machine interactions in the era of large language models. When it comes to the biochemistry field, a series of tasks around molecules (e.g., property prediction, molecule…

Given the growing importance of AI literacy, we decided to write this tutorial to help narrow the gap between the discourse among those who study language models -- the core technology underlying ChatGPT and similar products -- and those…

Generative Pretrained Transformers (GPTs) are foundational Large Language Models (LLMs) for text generation. However, individual LLMs often produce inconsistent outputs and exhibit biases, limiting their representation of diverse language…

Property prediction and inverse structural design of catalytic materials are typically modeled as two independent tasks: the former predicts target properties from given structures, whereas the latter generates candidate structures…

Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction…

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…

Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-characterized…