Artificial Intelligence & Machine Learning Methods


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CLEF

CLEF is a controllable sequence editing model for counterfactual reasoning about both immediate and delayed effects.

View CLEF CLEF Website

ProCyon

ProCyon is a groundbreaking foundation model for modeling, generating, and predicting protein phenotypes.

View ProCyon ProCyon Website

Unified Clinical Vocabulary Embeddings

Unified Clinical Vocabulary Embeddings for Advancing Precision Medicine

View Clinical KG Embeddings Clinical KG Embeddings Website

Madrigal

Multimodal AI Predicts Clinical Outcomes of Drug Combinations from Preclinical Data

View Madrigal Madrigal Website

KGARevion

Knowledge Graph Based Agent for Complex, Knowledge-Intensive QA in Medicine

View KGARevion KGARevion Website

PocketFlow

Generalized Protein Pocket Generation with Prior-Informed Flow Matching

View PocketFlow PocketFlow Website

Therapeutics Data Commons 2.0

Multimodal Foundation for Therapeutic Science

View TDC-2 TDC-2 Website

SPECTRA

Evaluating Generalizability of Artificial Intelligence Models for Molecular Datasets

View SPECTRA SPECTRA Website

PocketGen

Efficient Generation of Protein Pockets with PocketGen

View PocketGen PocketGen Website

UniTS

A Unified Multi-Task Time Series Model

View UniTS UniTS Website

PDGrapher

Combinatorial Prediction of Therapeutic Perturbations Using Causally-Inspired Neural Networks

View PDGrapher PDGrapher Website

FAIR

Full-Atom Protein Pocket Design via Iterative Refinement

View FAIR FAIR paper

TxGNN

A Foundation Model for Clinician Centered Drug Repurposing

View TxGNN TxGNN Website TxGNN Explorer

PINNACLE

Contextual AI Models for Single-Cell Protein Biology

View PINNACLE PINNACLE Website

TimeX

Encoding Time-Series Explanations through Self-Supervised Model Behavior Consistency

View TimeX TimeX Website

Raincoat

Domain Adaptation for Time Series Under Feature and Label Shifts

View Raincoat Raincoat Website

SHEPHERD

Deep Learning for Diagnosing Patients with Rare Genetic Diseases

View SHEPHERD SHEPHERD Website

GNNDelete

General Strategy for Unlearning in Graph Neural Networks

View GNNDelete GNNDelete Website

TF-C

Self-Supervised Contrastive Pre-Training For Time Series

View TF-C TF-C Website

metapaths

Similarity Search in Heterogeneous Knowledge Graphs via Meta Paths

View metapaths metapaths Website metapaths Package

Mutual Interactors

Phenotype Discovery in Molecular Interaction Networks

View Mutual Interactors Mutual Interactors Website

Raindrop

Graph-Guided Network for Irregularly Sampled Multivariate Time Series

View Raindrop Raindrop Website

SIPT

Structure Inducing Pre-Training

View SIPT SIPT Website

REMAP

Multimodal Learning on Graphs for Disease Relation Extraction

View REMAP REMAP Website

Therapeutics Data Commons

Machine Learning Datasets and Tasks for Drug Discovery and Development

View TDC TDC Documentation TDC Website

GraphXAI

Evaluating Explainability for Graph Neural Networks

View GraphXAI GraphXAI Website

NIFTY

Unified Framework for Fair and Stable Graph Representation Learning

View NIFTY NIFTY Website

G-Meta

Graph meta learning via local subgraphs

View G-Meta G-Meta Website

SubGNN

Subgraph Neural Networks

View SubGNN SubGNN Website

GNNGuard

Defending graph neural networks against adversarial attacks

View GNNGuard GNNGuard Website

Graph ML Tutorials

Tutorials on machine learning for graphs

View Graph ML Tutorials

Nimfa

Python module for fast non-negative matrix factorization

View Nimfa Nimfa Website

Decagon

Graph neural networks for multirelational link prediction

View Decagon

DeepPurpose

Deep learning library for drug-target interaction prediction and applications to drug repurposing and virtual screening

View DeepPurpose

SkipGNN

Skip-graph networks for molecular interaction prediction

View SkipGNN

scikit-fusion

Data fusion via collective latent factor models

View Scikit-fusion

Network Enhancement

Method for denoising biological networks

View NE

CRank

Method for prioritizing network communities

View CRank

OhmNet

Representation learning for multi-layer graphs

View OhmNet

Mambo

Tool for construction, representation, and analysis of large multi-modal networks

View Mambo

GNNExplainer

Method for generating explanations for graph neural networks

View GNNExplainer

GraphWave

Method for learning structural node embeddings

View GraphWave

Graph Query Embeddings

Method for embedding logical queries on knowledge graphs

View Graph Query Embeddings

Collage

Method for gene prioritization by compressive data fusion and chaining

View Collage

Network-Guided Matrix Completion

Method for probabilistic prediction and imputation of interactions using prior knowledge

View NGMC

fast-NMTF

Fast methods for non-negative matrix tri-factorization

View Fast-NMTF

Multi-BioNER

Deep multi-task learning for cross-type biomedical named entity recognition

View Multi-BioNER

CROW

Scalable multi-GPU and multi-CPU methods for non-negative matrix tri-factorization

View CROW

Latest News

Feb 2025:   MedTok: Unlocking Medical Codes for GenAI

Meet MedTok, a multimodal medical code tokenizer that transforms how AI understands structured medical data. By integrating textual descriptions and relational contexts, MedTok enhances tokenization for transformer-based models—powering everything from EHR foundation models to medical QA. [Project website]

Feb 2025:   What If You Could Rewrite Biology? Meet CLEF

What if we could anticipate molecular and medical changes before they happen? Introducing CLEF, an approach for counterfactual generation in biological and medical sequence models. [Project website]

Feb 2025:   Digital Twins as Global Health and Disease Models

Jan 2025:   LLM and KG+LLM agent papers at ICLR

Jan 2025:   Artificial Intelligence in Medicine 2

Excited to share our new graduate course on Artificial Intelligence in Medicine 2.

Jan 2025:   ProCyon AI Highlighted by Kempner

Thanks to Kempner Institute for highlighting our latest research, ProCyon, our protein-text foundation model for modeling protein functions.

Jan 2025:   AI Design of Proteins for Therapeutics

Dec 2024:   Unified Clinical Vocabulary Embeddings

New paper: A unified resource provides a new representation of clinical knowledge by unifying medical vocabularies. (1) Phenotype risk score analysis across 4.57 million patients, (2) Inter-institutional clinician panels evaluate alignment with clinical knowledge across 90 diseases and 3,000 clinical codes.

Dec 2024:   SPECTRA in Nature Machine Intelligence

Are biomedical AI models truly as smart as they seem? SPECTRA is a framework that evaluates models by considering the full spectrum of cross-split overlap: train-test similarity. SPECTRA reveals gaps in benchmarks for molecular sequence data across 19 models, including LLMs, GNNs, diffusion models, and conv nets.

Nov 2024:   Ayush Noori Selected as a Rhodes Scholar

Congratulations to Ayush Noori on being named a Rhodes Scholar! Such an incredible achievement!

Nov 2024:   PocketGen in Nature Machine Intelligence

Oct 2024:   Activity Cliffs in Molecular Properties

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

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.

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