Leveraging Chemistry Foundation Models to Facilitate Structure Focused Retrieval Augmented Generation in Multi-Agent Workflows for Catalyst and Materials Design
- Nathaniel Park
- Tiffany Callahan
- et al.
- 2025
- NeurIPS 2025
Workshop paper
Publications
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ML-Guided Engineering to Enhance Cell-Organelle Capacity for Multi-Enzyme Pathway Compartmentalization
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- Jordan Baker
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- 2025
- ACS Spring 2025
TalkNatural Language-Driven Virtual Screening: Enhancing Drug Discovery with LLMs and Biomedical Foundation Models
- Tim Erdmann
- Holt Bui
- et al.
- 2025
- ACS Spring 2025
TalkIntegrating Molecular Dynamics Simulations and Machine Learning to Uncover Important Determinants of protein-protein Interactions
- Tiffany Callahan
- Kevin Cheng
- et al.
- 2025
- ACS Spring 2025
PosterAgentic Mixture-of-Workflows for Multi-Modal Chemical Search
- Tiffany Callahan
- Nathaniel Park
- et al.
- 2025
- arXiv
PaperQuantum convolutional neural networks to optimize the design of synthetic immune cells
- 2025
- AI Festival 2025
Invited talkA MACHINE LEARNING APPROACH FOR IDENTIFYING DETERMINANTS OF WNT PROTEIN-PROTEIN INTERACTIONS
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- Kevin Cheng
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- 2025
- BPS 2025
TalkInvestigating the Bromoform Membrane Interactions Using Atomistic Simulations and Machine Learning: Implications for Climate Change Mitigation
- Kevin J. Cheng
- Jie Shi
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- 2024
- Journal of Physical Chemistry B
PaperFoundation Models and Multi-Agent Systems for Polymer and Catalyst Design
- Nathaniel Park
- Tiffany Callahan
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- 2024
- MRS Fall Meeting 2024
TalkML-enhanced peroxisome capacity enables compartmentalization of multienzyme pathway
- Jordan J. Baker
- Jie Shi
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- 2024
- Nature Chemical Biology
Paper