We are thrilled to announce our launch of the prestigious Outstanding Early Career Research Award, aimed at recognising and celebrating outstanding contributions to Digital Discovery. This initiative seeks to honour the dedication, innovation, and impactful research of promising early career researchers.
Andrew White and Glen Hocky are two such remarkable individuals. Their paper, Assessment of chemistry knowledge in large language models that generate code, has not only shown how powerful language models can be in scientific research but has also opened doors for major advancements in chemistry and computational sciences.
In August 2021, OpenAI released the Codex model, a variant of GPT-3 specifically tailored for code generation. This development sparked the curiosity of White, Hocky, and their team, leading them to explore the model’s capabilities in the domain of chemistry. Their investigations revealed that Codex possessed an aptitude for generating code snippets relevant to chemical tasks, signalling a promising opportunity for computational chemistry.
Publishing their findings in Digital Discovery, the researchers unveiled their groundbreaking discoveries for the future landscape of computational chemistry. Their study not only highlighted Codex’s proficiency in handling diverse chemistry-related queries but also emphasized the significance of crafting effective prompts to optimize model performance.
Moreover, the team devised a sophisticated software tool, NLCC, enabling querying of language model APIs and code execution—evidence of their innovative outlook and commitment to advancing scientific inquiry. Although the advent of ChatGPT in November 2022 altered the scientific landscape by introducing a conversational interface, the enduring impact of their contributions remains indisputable.
Meet the winners:
Andrew White is currently a Founder and Head of Science at FutureHouse and an Associate Professor of Chemical Engineering at the University of Rochester. Glen Hocky is an Assistant Professor in the Department of Chemistry and Simons Centre for Computational Physical Chemistry at New York University. They overlapped as postdocs at the University of Chicago and have been collaborating since.
Authors Heta Gandhi, Sam Cox, Geemi Wellawatte, and Ziyue Yang were graduate students at the University of Rochester. Mehrad Ansari was a PhD student at the University of Rochester. Subarna Sasmal, Kangxin Liu, Yuvraj Singh, and William Peña Ccoa were graduate students at NYU at the time of this work.
In the light of receiving this award, the winners commented: “We are honoured to receive this recognition for our work. We have been very gratified to see that our study has resonated with other researchers at a time when the scientific community has rapidly taken up LLMs as tools in their own research. Our work led directly to Prof White’s founding of FutureHouse which is at the forefront of leveraging language models to advance scientific discovery, and we are excited to participate in driving this field forward!”
Join us in celebrating the winners on LinkedIn!