Publications


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‘*’ Those authors contributed equally.

Latest News

Oct 2024:   Activity Cliffs in Molecular Property Prediction

Oct 2024:   Knowledge Graph Agent for Medical Reasoning

Sep 2024:   Three Papers Accepted to NeurIPS

Exciting projects include a unified multi-task time series model, a flow-matching approach for generating protein pockets using geometric priors, and a tokenization method that produces invariant molecular representations for integration into large language models.

Sep 2024:   TxGNN Published in Nature Medicine

Graph foundation model for drug repurposing published in Nature Medicine. [Harvard Gazette] [Harvard Medicine News] [Forbes] [NVIDIA]

Aug 2024:   Graph AI in Medicine

Excited to share a new perspective on Graph Artificial Intelligence in Medicine in Annual Reviews.

Aug 2024:   How Proteins Behave in Context

Harvard Medicine News on our new AI tool that captures how proteins behave in context. Kempner Institute on how context matters for foundation models in biology.

Jul 2024:   PINNACLE in Nature Methods

PINNACLE contextual AI model is published in Nature Methods. Paper. Research Briefing. Project website.

Jul 2024:   Digital Twins as Global Health and Disease Models of Individuals

Paper on digitial twins outlining strategies to leverage molecular and computational techniques to construct dynamic digital twins on the scale of populations to individuals.

Jul 2024:   Three Papers: TrialBench, 3D Structure Design, LLM Editing

Jun 2024:   TDC-2: Multimodal Foundation for Therapeutics

The Commons 2.0 (TDC-2) is an overhaul of Therapeutic Data Commons to catalyze research in multimodal models for drug discovery by unifying single-cell biology of diseases, biochemistry of molecules, and effects of drugs through multimodal datasets, AI-powered API endpoints, new tasks and benchmarks. Our paper.

May 2024:   Broad MIA: Protein Language Models

Apr 2024:   Biomedical AI Agents

Mar 2024:   Efficient ML Seminar Series

We started a Harvard University Efficient ML Seminar Series. Congrats to Jonathan for spearheading this initiative. Harvard Magazine covered the first meeting focusing on LLMs.

Mar 2024:   UniTS - Unified Time Series Model

UniTS is a unified time series model that can process classification, forecasting, anomaly detection and imputation tasks within a single model with no task-specific modules. UniTS has zero-shot, few-shot, and prompt learning capabilities. Project website.

Mar 2024:   Weintraub Graduate Student Award

Michelle receives the 2024 Harold M. Weintraub Graduate Student Award. The award recognizes exceptional achievement in graduate studies in biological sciences. News Story. Congratulations!

Mar 2024:   PocketGen - Generating Full-Atom Ligand-Binding Protein Pockets

PocketGen is a deep generative model that generates residue sequence and full-atom structure of protein pockets, maximizing binding to ligands. Project website.

Feb 2024:   SPECTRA - Generalizability of Molecular AI

Zitnik Lab  ·  Artificial Intelligence in Medicine and Science  ·  Harvard  ·  Department of Biomedical Informatics