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Found 9 papers, 1 papers with code
Group SELFIES: A Robust Fragment-Based Molecular String Representation
We introduce Group SELFIES, a molecular string representation that leverages group tokens to represent functional groups or entire substructures while maintaining chemical robustness guarantees.
Accelerating Psychometric Screening Tests With Bayesian Active Differential Selection
Classical methods for psychometric function estimation either require excessive measurements or produce only a low-resolution approximation of the target psychometric function.
Automating Bayesian optimization with Bayesian optimization
Bayesian optimization is a powerful tool for global optimization of expensive functions.
Efficient nonmyopic batch active search
A critical target scenario is high-throughput screening for scientific discovery, such as drug or materials discovery.
Efficient nonmyopic active search with applications in drug and materials discovery
We also study the batch setting for the first time, where a batch of $b>1$ points can be queried at each iteration.
Efficient Nonmyopic Active Search
Active search is an active learning setting with the goal of identifying as many members of a given class as possible under a labeling budget.
Bayesian optimization for automated model selection
Despite the success of kernel-based nonparametric methods, kernel selection still requires considerable expertise, and is often described as a “black art.” We present a sophisticated method for automatically searching for an appropriate kernel from an infinite space of potential choices.
Bayesian Active Model Selection with an Application to Automated Audiometry
Using this and a previously published model for healthy responses, the proposed method is shown to be capable of diagnosing the presence or absence of NIHL with drastically fewer samples than existing approaches.
Fast Distributed k-Center Clustering with Outliers on Massive Data
Clustering large data is a fundamental problem with a vast number of applications.
