diff --git a/README.md b/README.md index 0456bb5..ac20d78 100644 --- a/README.md +++ b/README.md @@ -6,6 +6,10 @@ **B**ayesian **I**nformation-**T**heoretic **S**ampling for hierarchical **GA**ussian **P**rocess **S**urrogates. +![BITS for GAPS framework overview: a hierarchical Gaussian process surrogate (GAPS) places priors on the kernel hyperparameters; Bayesian information-theoretic sampling (BITS) repeatedly selects the next input by maximizing the predictive differential entropy and collects data there; the result is an information-optimal surrogate whose predictions average over the hyperparameter posterior.](https://raw.githubusercontent.com/dowlinglab/bits_for_gaps/main/docs/graphical_abstract.jpg) + +*Graphical abstract from the paper (© 2026 The Authors, [CC BY 4.0](https://creativecommons.org/licenses/by/4.0/)).* + A framework for information-theoretic sequential experimental design with Bayesian hierarchical Gaussian-process surrogates. Prior physical knowledge is encoded through priors on the GP hyperparameters; sampling is guided by maximizing the predictive diff --git a/docs/graphical_abstract.jpg b/docs/graphical_abstract.jpg new file mode 100644 index 0000000..44ab2f9 Binary files /dev/null and b/docs/graphical_abstract.jpg differ diff --git a/docs/index.md b/docs/index.md index 61eb504..75a1958 100644 --- a/docs/index.md +++ b/docs/index.md @@ -12,6 +12,19 @@ data acquisition. Many other adaptive sampling methods in literature use the GP' and ignore uncertainty in the hyperparameters themselves, which (we argue) matters most exactly when data are scarce. BITS for GAPS addresses this limitation. +```{figure} graphical_abstract.jpg +:alt: BITS for GAPS framework overview: a hierarchical Gaussian process surrogate (GAPS) places priors on the kernel hyperparameters; Bayesian information-theoretic sampling (BITS) repeatedly selects the next input by maximizing the predictive differential entropy and collects data there; the result is an information-optimal surrogate whose predictions average over the hyperparameter posterior. +:align: center +:width: 100% + +The BITS for GAPS framework. A hierarchical GP surrogate (**GAPS**) carries priors on its +kernel hyperparameters; **BITS** repeatedly picks the next input by maximizing the +predictive differential entropy of the hierarchical posterior, collects data there, and +updates the surrogate; predictions then average over the hyperparameter posterior. +*Graphical abstract from the paper (© 2026 The Authors, +[CC BY 4.0](https://creativecommons.org/licenses/by/4.0/)).* +``` + ```{admonition} Reference K. D. Jones and A. W. Dowling, "BITS for GAPS: Bayesian Information-Theoretic Sampling for hierarchical GAussian Process Surrogates," *Computers & Chemical