13 citations · 18 across the 9 of their papers we have counts for
11 papers
Search at the Cost of Sampling: Nearly-Instant Latent Space Bayesian Optimization
Donney Fan, Colin Doumont, Aleksandra Kalisz +4
Generative models are increasingly central to many de novo discovery pipelines, in which designs are generated at scale and filtered through virtual screens to determine a set of c…
Purely Agent-Driven Black-Box Optimization for Biological Design
Natalie Maus, Yimeng Zeng, Haydn Thomas Jones +11
Many key challenges in biological design -- such as small-molecule drug discovery, antimicrobial peptide development, and protein engineering -- can be framed as black-box optimiza…
We Still Don't Understand High-Dimensional Bayesian Optimization
Colin Doumont, Donney Fan, Natalie Maus +3
Existing high-dimensional Bayesian optimization (BO) methods aim to overcome the curse of dimensionality by carefully encoding structural assumptions, from locality to sparsity to…
Electron-affinity difference distributions as an organizing principle for superconductivity, enabling the discovery of PtPbBi
Omri Lesser, Yanjun Liu, Natalie Maus +11
Predicting the superconducting transition temperature () from crystal structure and composition remains a central challenge in condensed-matter physics, reflecting the absence…
A Dataset for Distilling Knowledge Priors from Literature for Therapeutic Design
Haydn Thomas Jones, Natalie Maus, Josh Magnus Ludan +9
AI-driven discovery can greatly reduce design time and enhance new therapeutics' effectiveness. Models using simulators explore broad design spaces but risk violating implicit cons…
Learned Offline Query Planning via Bayesian Optimization
Jeffrey Tao, Natalie Maus, Haydn Jones +3
Analytics database workloads often contain queries that are executed repeatedly. Existing optimization techniques generally prioritize keeping optimization cost low, normally well…
Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization
Natalie Maus, Kyurae Kim, Yimeng Zeng +5
In multi-objective black-box optimization, the goal is typically to find solutions that optimize a set of black-box objective functions, , simultaneously. Trad…
Approximation-Aware Bayesian Optimization
Natalie Maus, Kyurae Kim, Geoff Pleiss +3
High-dimensional Bayesian optimization (BO) tasks such as molecular design often require 10,000 function evaluations before obtaining meaningful results. While methods like sparse…
Linear Convergence of Black-Box Variational Inference: Should We Stick the Landing?
Kyurae Kim, Yian Ma, Jacob R. Gardner
We prove that black-box variational inference (BBVI) with control variates, particularly the sticking-the-landing (STL) estimator, converges at a geometric (traditionally called "l…
Inverse Protein Folding Using Deep Bayesian Optimization
Natalie Maus, Yimeng Zeng, Daniel Allen Anderson +5
Inverse protein folding -- the task of predicting a protein sequence from its backbone atom coordinates -- has surfaced as an important problem in the "top down", de novo design of…
Black Box Adversarial Prompting for Foundation Models
Natalie Maus, Patrick Chao, Eric Wong +1
Prompting interfaces allow users to quickly adjust the output of generative models in both vision and language. However, small changes and design choices in the prompt can lead to…