Natalie Maus

Natalie Maus

Postdoctoral Researcher

MIT CSAIL · Barzilay Lab

About

I am a postdoctoral researcher at MIT CSAIL in Regina Barzilay's lab. I received my PhD in Computer and Information Science from the University of Pennsylvania in 2025, where I was advised by Jacob R. Gardner and supported by the NSF Graduate Research Fellowship.

My research focuses on probabilistic machine learning, Bayesian optimization, and generative modeling, with applications to scientific design problems. I have worked on optimizing antibiotics, antibodies, RNA sequences, and superconducting materials. My work on antimicrobial peptides achieved the first in vivo experimental validation of generative Bayesian optimization.

Selected Publications

A Generative Artificial Intelligence Approach for Antibiotic Optimization

Nature Biotechnology 2025 (Under Review) · paper

A Dataset for Distilling Knowledge Priors from Literature for Therapeutic Design

NeurIPS 2025 · paper

Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization

NeurIPS 2025 · paper

Generative Modeling for RNA Splicing Predictions and Design

eLife 2025 · paper

Learned Offline Query Planning via Bayesian Optimization

SIGMOD 2025 · paper

Approximation-Aware Bayesian Optimization

NeurIPS 2024 Spotlight · paper

Joint Composite Latent Space Bayesian Optimization

ICML 2024 · paper

Discovering Many Diverse Solutions with Bayesian Optimization

AISTATS 2023 Notable Paper · paper · BoTorch tutorial

Local Latent Space Bayesian Optimization over Structured Inputs

NeurIPS 2022 · paper

See full list on Google Scholar

Awards & Invited Talks

Organizing

Industry Experience