A3D3 Seminar: Heng Ji

Monday 16 Sept 2024, 12:00 → 13:00 US/Pacific

Title: AI Plays Medicinal Chemist and Material Scientist

Abstract: There exist approximately 166 billion small molecules, with 970 million deemed druglike. Similarly there is a vast pool of molecule candidates for new materials. This scarcity underscores the urgent need for innovative approaches, calling upon the NLP community to contribute significantly to medicine and material science. However, the challenges are manifold. Existing large language models (LLMs) alone are insufficient due to their tendency to generate erroneous claims confidently (hallucinate). Moreover, traditional knowledge bases do not adequately address the issue. This gap persists because chemistry language diverges significantly from natural language, demanding specialized domain knowledge, multimodal information integration, and long context understanding. Using drug discovery, personalized drug synergy, and material discovery as case studies, I will present our approaches to tackle these challenges and turn an AI agent into a Medicinal Chemist or Material Scientist. I will share preliminary results from animal testing conducted on drug variants, and newly discovered material variants for efficient Organic Photovoltaic Devices proposed by AI algorithms. Furthermore, I advocate for a paradigm shift towards ‘slow science’, emphasizing the integration of feedback loops from molecule synthesis and animal testing. This new paradigm aims to evaluate AI techniques in scientific contexts, moving beyond chasing precision/recall scores at leaderboards which are prevalent in the current computer science community.

Heng Ji is a professor at Computer Science Department, and an affiliated faculty member at Electrical and Computer Engineering Department and Coordinated Science Laboratory of University of Illinois Urbana-Champaign. She is an Amazon Scholar. She is the Founding Director of Amazon-Illinois Center on AI for Interactive Conversational Experiences (AICE). She received her B.A. and M. A. in Computational Linguistics from Tsinghua University, and her M.S. and Ph.D. in Computer Science from New York University. Her research interests focus on Natural Language Processing, especially on Multimedia Multilingual Information Extraction, Knowledge-enhanced Large Language Models and Vision-Language Models. The awards she received include Outstanding Paper Award at ACL2024, two Outstanding Paper Awards at NAACL2024, "Young Scientist" by the World Laureates Association in 2023 and 2024, "Young Scientist" and a member of the Global Future Council on the Future of Computing by the World Economic Forum in 2016 and 2017, "Women Leaders of Conversational AI" (Class of 2023) by Project Voice, "AI's 10 to Watch" Award by IEEE Intelligent Systems in 2013, NSF CAREER award in 2009, PACLIC2012 Best paper runner-up, "Best of ICDM2013" paper award, "Best of SDM2013" paper award, ACL2018 Best Demo paper nomination, ACL2020 Best Demo Paper Award, NAACL2021 Best Demo Paper Award, Google Research Award in 2009 and 2014, IBM Watson Faculty Award in 2012 and 2014 and Bosch Research Award in 2014-2018. She was invited to testify to the U.S. House Cybersecurity, Data Analytics, & IT Committee as an AI expert in 2023. She was selected to participate in DARPA AI Forward in 2023. She was invited by the Secretary of the U.S. Air Force and AFRL to join Air Force Data Analytics Expert Panel to inform the Air Force Strategy 2030, and invited to speak at the Federal Information Integrity R&D Interagency Working Group (IIRD IWG) briefing in 2023. She is the lead of many multi-institution projects and tasks, including the U.S. ARL projects on information fusion and knowledge networks construction, DARPA ECOLE MIRACLE team, DARPA KAIROS RESIN team and DARPA DEFT Tinker Bell team. She has coordinated the NIST TAC Knowledge Base Population task 2010-2020. She is the Chief Editor of Data Intelligence Journal, and served as the associate editor for IEEE/ACM Transaction on Audio, Speech, and Language Processing, and the Program Committee Co-Chair of many conferences including NAACL-HLT2018 and AACL-IJCNLP2022. She was elected as the North American Chapter of the Association for Computational Linguistics (NAACL) secretary 2020-2023. Her research has been widely supported by the U.S. government agencies (DARPA, NSF, DoE, ARL, IARPA, AFRL, DHS) and industry (Amazon, Google, Bosch, IBM, Disney).

 

The A3D3 Seminar is a monthly lecture series that hosts scholars working across applied areas of artificial intelligence, such as hardware algorithm co-development, high energy physics, multi-messenger astrophysics,  and neuroscience. Our presenters come from all four domain fields and include occasional external speakers beyond the A3D3 science areas, governmental agencies and industry. The seminar will be recorded and published in YouTube. To receive future event updates, subscribe here.