Bayesian Optimization
中文

Notation

The book uses one notation throughout, and this appendix collects it. Each entry points to the section that introduces the symbol, where it is explained in words before it is used in a formula. Where the literature uses several conventions, the entry says which one the book follows.

A few typographic rules hold everywhere. Scalars are italic (xx, σ\sigma), vectors are bold lowercase (x\vx, y\vy), and matrices are bold uppercase (K\mK, L\mL). A transpose is written ⊤^\T. Inputs live in a domain X\X, usually the unit cube [0,1]d[0, 1]^d after rescaling, where dd is the number of inputs; when an index runs over the inputs, as for one lengthscale per input, it is j=1,…,dj = 1, \dots, d. A finite set of candidate inputs is also written X\X, with ∣X∣|\X| elements, even where the papers the book reports write DD. "Larger is better" throughout: the book maximizes, and a function that is naturally minimized, such as an error rate, is negated.

A.1 Sets, vectors, and matrices #

Table A.1 Linear algebra.
Symbol Meaning Introduced
R\R, Rd\R^d the real numbers; vectors of dd real numbers Section 3.1
dd the number of inputs (dimension of X\X) Section 1.2, Section 3.1
x\vx, xix_i a vector and its ii-th entry Section 3.1
x⊤\vx^\T, A⊤\mA^\T transpose of a vector and of a matrix Section 3.1, Section 3.2.3
I\mI identity matrix Section 3.2.2
A−1\mA^{-1} inverse of A\mA (computed by solving, never formed) Section 3.2.2
L\mL lower-triangular Cholesky factor, LL⊤=A\mL\mL^\T = \mA Section 3.5.3
A\b\mA \backslash \mathbf{b} the solution z\mathbf{z} of Az=b\mA\mathbf{z} = \mathbf{b} Section 8.4
det⁡A\det \mA, log⁡det⁡A\log\det\mA determinant, and its logarithm (from the Cholesky diagonal) Section 3.6, Section 3.6.1
tr⁡A\tr \mA trace, the sum of the diagonal Section 6.2.2, Section 9.4.1

A.2 Probability #

Table A.2 Probability.
Symbol Meaning Introduced
P(A)\Prob(A) probability of an event Section 2.1.2
p(x)p(x), p(x ∣ y)p(x \given y) density or mass function; conditional on yy Section 2.1.3
X∼pX \sim p XX is distributed according to pp Section 2.1.3
D\D the observed data Section 2.5
E[X]\E[X], En[⋅]\E_n[\cdot] expectation; expectation under the posterior after nn observations Section 2.6.1, Section 12.1
Var⁡[X]\Var[X], Cov⁡[X,Y]\Cov[X, Y] variance; covariance Section 2.6.2, Section 2.6.3
N(μ,σ2)\N(\mu, \sigma^2), N(μ,Σ)\N(\vmu, \mSigma) Gaussian with mean and variance; with mean vector and covariance matrix Section 4.1, Section 4.2
ϕ(z)\phi(z), Φ(z)\Phi(z) standard normal density and cumulative distribution function Section 4.1.1
sigmoid⁡(z)\operatorname{sigmoid}(z) logistic function 1/(1+e−z)1/(1 + e^{-z}), the Bradley-Terry link Section 16.4
H(p)H(p), H(X)H(X) entropy of a distribution or of a random variable Section 6.1.2
KL⁡(p ∥ q)\KL(p \,\Vert\, q) Kullback-Leibler divergence Section 6.2.1
I(X;Y)I(X; Y) mutual information Section 6.3
δ\delta failure probability: a high-probability statement holds with probability at least 1−δ1 - \delta Section 13.2.2
RR-sub-Gaussian a mean-zero ZZ with E[eλZ]≤eλ2R2/2\E[e^{\lambda Z}] \le e^{\lambda^2 R^2/2} for all λ\lambda; this RR is not the regret RTR_T Section 13.2.2

The book writes N(μ,σ2)\N(\mu, \sigma^2) with the variance as the second argument, as most statistics texts do, and states the standard deviation σ\sigma separately where it matters.

A.3 Gaussian processes #

Table A.3 Gaussian processes.
Symbol Meaning Introduced
ff the unknown objective (or latent utility) Section 1.1
X\X the domain of inputs Section 1.1
∣X∣\lvert\X\rvert the number of candidates, when the domain is a finite set Section 12.4
GP(m,k)\GP(m, k) Gaussian process with mean function mm and kernel kk Section 7.3
k(x,x′)k(\vx, \vx') kernel (covariance function) Section 3.1.1, Section 7.1.2
ℓ\ell, ℓj\ell_j lengthscale; one lengthscale per input jj (ARD) Section 3.1.1, Section 9.2
σf2\sigma_f^2 squared amplitude, k(x,x)k(\vx, \vx) for a stationary kernel Section 7.2.1
σn2\sigma_n^2 observation noise variance Section 2.6.4, Section 8.3
XX, y\vy observed inputs and observed values Section 8.1
K\mK kernel matrix of the observed inputs, [K]ij=k(xi,xj)[\mK]_{ij} = k(\vx_i, \vx_j) Section 7.3, Section 8.1
k(x)\vk(\vx) covariances between x\vx and the observed inputs Section 8.1
μ(x)\mu(\vx), μn(x)\mu_n(\vx) posterior mean (after nn observations) Section 8.1, Section 11.2
σ2(x)\sigma^2(\vx), σn2(x)\sigma_n^2(\vx) posterior variance of the latent value (after nn observations) Section 8.1, Section 11.2
α\bm{\alpha} weights (K+σn2I)−1y(\mK + \sigma_n^2\mI)^{-1}\vy in the posterior mean Section 3.5.1, Section 8.2.1
MM number of features of a linear model; for random Fourier features, the number of frequencies drawn Section 7.1, Section 10.4.3
Hk\mathcal{H}_k, ⟨f,g⟩k\langle f, g\rangle_k, ∥f∥k\lVert f\rVert_k reproducing kernel Hilbert space (RKHS) of kk, its inner product, and its norm Section 10.2
BB bound on the RKHS norm; some papers bound ∥f∥k\lVert f\rVert_k, others ∥f∥k2\lVert f\rVert_k^2 Section 10.2.4
K\mathcal{K}, q(x)q(\vx) integral operator of a kernel, and the weighting density it integrates against Section 10.1.3
λi\lambda_i, φi\varphi_i eigenvalues and eigenfunctions of K\mathcal{K} (Mercer's theorem) Section 10.3
s(ω)s(\boldsymbol{\omega}), p(ω)p(\boldsymbol{\omega}) spectral density of a stationary kernel; the same normalized to a probability density Section 10.4

One collision is worth knowing about. σn2\sigma_n^2, with no argument, is the noise variance, following Rasmussen and Williams (2006); its subscript stands for noise. σn(x)\sigma_n(\vx), always written with its argument, is the posterior standard deviation after nn observations, following Srinivas et al. (2010). The argument (x)(\vx) tells them apart. Where both appear in one formula (Section 12.6), the noise variance is written σε2\sigma_\varepsilon^2. In Chapter 10, λi\lambda_i with an index is an eigenvalue and qq a weighting density; elsewhere λ\lambda is the inverse Mills ratio or a lapse rate, and qq the number of options in a query.

Sources cited in Section A.3 2
  1. Rasmussen and Williams (2006) Gaussian Processes for Machine Learning
  2. Srinivas et al. (2010) Gaussian Process Optimization in the Bandit Setting: No Regret and Experimental Design

A.4 Optimization and preferences #

Table A.4 Optimization and preferences.
Symbol Meaning Introduced
x⋆\vx^\star, f⋆f^\star a maximizer and the maximum Section 6.4.2, Section 11.1
fn∗f^*_n the incumbent, the best value observed after nn evaluations Section 12.2
an(x)a_n(\vx) an acquisition function, after nn observations Section 11.2
PI⁡\PI, EI⁡\EI, UCB⁡\UCB probability of improvement, expected improvement, upper confidence bound Section 12.2, Section 12.3, Section 12.4
β\beta, βt\beta_t exploration weight of UCB, written μn(x)+β1/2σn(x)\mu_n(\vx) + \beta^{1/2}\sigma_n(\vx) Section 11.2.1, Section 12.4
ξ\xi improvement margin in PI and EI (a choice of experiment in Section 6.4) Section 12.2
rtr_t, RTR_T instantaneous regret; cumulative regret over TT rounds Section 13.1
γT\gamma_T maximum information gain of a kernel after TT observations Section 6.5.2
x≻x′\vx \succ \vx' x\vx is preferred to x′\vx' Section 16.3
gg or ff latent utility of a person (the book uses ff when the GP machinery is shared) Section 18.1
σ\sigma (in a link) noise scale of a person's evaluation of one option Section 16.3
τ\tau scale of the logistic link, sigmoid⁡((gi−gj)/τ)\operatorname{sigmoid}\big((g_i - g_j)/\tau\big) Section 16.4
λ(z)\lambda(z) inverse Mills ratio ϕ(z)/Φ(z)\phi(z)/\Phi(z), only in the chapters that define it Section 17.3, Section 18.2
λlapse\lambda_{\text{lapse}} lapse rate, the probability that an answer is a random slip Section 20.4.2
W\mW negative Hessian of the log-likelihood; for pairwise answers, a weighted graph Laplacian Section 17.2, Section 18.2
EUBO⁡(x1,x2)\EUBO(\vx_1, \vx_2) expected utility of the best option Section 19.4
qq number of options shown in one query (qEUBO) Section 19.4

Regret bounds are stated with O~(⋅)\tilde O(\cdot), which hides logarithmic factors, and every rate in the book is given with its assumptions and its regret unit (Section 29.4).

References

  1. Rasmussen, C. E., and Williams, C. K. I. (2006). Gaussian Processes for Machine Learning. MIT Press. Cited in §A.3
  2. Srinivas, N., Krause, A., Kakade, S. M., and Seeger, M. (2010). Gaussian Process Optimization in the Bandit Setting: No Regret and Experimental Design. ICML 2010. Cited in §A.3