ChatGPT can predict molecular properties and design new molecules
<p>ChatGPT has already demonstrated mind-blowing capabilities in natural language understanding and processing. Its power can be greatly enhanced further to perform more complex tasks using prompt engineering, domain-specific fine-tuning, retrieval-augmented generation (RAG), and collaborative agents.</p>
<p>Can ChatGPT understand chemistry? A <a href="https://www.nature.com/articles/s42256-023-00788-1" rel="noopener ugc nofollow" target="_blank">paper</a> from Nature Machine Intelligence demonstrates that domain-specific fine-tuning of GPT-3 can perform classification and regression tasks for predicting molecular properties, such as solid-solution formation and Henry’s coefficient. It can even design new molecules based on instructions and specified properties. Traditionally, people have built complex ML or AI-based QSAR models for these tasks. If this new approach works, it will fundamentally change the approach in chemical and material sciences, and perhaps in all branches of science.</p>
<p><a href="https://encodebox.medium.com/chatgpt-can-predict-molecular-properties-and-design-new-molecules-35f588f34ab7"><strong>Learn More</strong></a></p>