Authors: Ying Li, Sanyou Wu, Zi Yang, Qiaochu Xu, Yuhao Liu, Zhidi Lin, Michael Minyi Zhang, Petar Djuric, Alexandre H. Thiery
Organizations: National University of Singapore · Columbia University · The University of Hong Kong · Capital One · The Education University of Hong Kong · Stony Brook University
Deep Gaussian processes (DGPs) are appealing Bayesian regression models, but their standard discrete-depth parameterization often becomes harder to optimize as depth grows. We argue that depth is better treated as a latent continuous evolution than as a long discrete stack. We therefore propose a continuous-depth formulation in which the latent representation follows a stochastic differential equation with a depth-indexed drift family equipped with a GP-based prior. This reframes the core design choice as the prior placed on that family, rather than adopting a purely neural continuous-depth parameterization as in neural ODE or neural SDE models. We study two instantiations of this idea: CDGP, a direct GP prior over the state--depth drift, and FlowDGP, a flow-evolved prior that captures richer depth dependence at lower training cost. To motivate the redesign, we analyze how the single-sample DGP objective can become increasingly sensitive under repeated layer composition, while residual DGP is a useful first repair that still remains a finite discrete construction. We also give pathwise sensitivity analysis for the continuous-depth formulation. Experiments on synthetic, benchmark, and large-scale regression tasks show that residual DGP improves over plain DGP, while CDGP and FlowDGP provide a stronger overall story across the regimes we study.
Figures & tables
Figure 1: Toy regression results. Top: test root mean squared error (RMSE), negative log-likelihood (NLL), and mean absolute error (MAE) versus depth L for standard DGP and residual DGP. Middle: CDGP and FlowDGP versus J at fixed T=1 , with the dashed line showing the two-layer residual DGP reference. Bottom: CDGP and FlowDGP versus T at fixed J=3 . Shaded regions denote one standard deviation across random seeds.
Dataset
Metric
Method
heavy_tailed
heteroscedastic
nonstationary
sarcos_small
uci_bike_small
uci_energy_small
RMSE ↓
FlowDGP
0.235±0.003
0.819±0.011
0.377±0.123
0.323±0.028
0.934±0.121
0.804±0.009
CDGP
0.231±0.005
0.856±0.077
0.634±0.008
0.332±0.004
1.122±0.012
0.802±0.001
Heteroskedastic GP
0.306±0.002
0.823±0.006
0.654±0.008
0.345±0.010
1.152±0.006
0.797±0.001
Residual DGP
0.311±0.005
0.823±0.003
0.676±0.056
0.347±0.006
1.126±0.005
0.802±0.001
Sparse GP
0.309±0.001
1.023±0.008
0.756±0.006
1.051±0.003
1.162±0.004
0.802±0.002
Table 1: Regression results on benchmark datasets. We report mean ± std over multiple random seeds. Bold indicates the best result; underline indicates the second best. Training time is in seconds. Rows highlighted in light blue correspond to our methods. Method abbreviations: DKL = deep kernel learning, TDGP = thin DGP, TGP = transformed GP, NODE = neural ODE, and NSDE = neural SDE.
Figure 2: Results on full-size uci_bike (top), uci_energy (middle), and sarcos (bottom) datasets comparing FlowDGP, deep kernel learning (DKL), neural ordinary differential equations (NODE), and neural stochastic differential equations (NSDE). We report root mean squared error (RMSE), negative log-likelihood (NLL), and continuous ranked probability score (CRPS) averaged over random seeds; error bars denote one standard deviation. For readability, the NLL values of DKL on sarcos are scaled by 0.1 (first) and 1/3 (second) to avoid distorting the y -axis scale.
Appendix figures & tables6 assets
Supplementary material from the paper’s appendix.
Appendix
Dataset
Dx
Ntrain
Ntest
Primary challenge
heteroscedastic
10
300
500
input-dependent noise
nonstationary
10
300
500
two-regime lengthscale change
heavy_tailed
10
300
500
Student- t ( ν=3 ) outliers
sarcos_small
21
300
500
high-dimensional nonlinear dynamics
uci_bike_small
12
300
500
mixed diurnal/seasonal regimes
uci_energy_small
29
300
500
skewed, spiky real sensor data
Appendix
Table 2: Summary of evaluation datasets. The first block lists the three synthetic benchmarks, the second block the subsampled real-world datasets used in Section 5.2 , and the third block their full-size counterparts used in Section 5.3 . All tasks are scalar regression with Dy=1 .
Method
Search space
SparseGP
lr ∈{0.01,0.02,0.03,0.05}
HeteroskedasticGP
lr ∈{0.01,0.02,0.03,0.05}
DKL
grid_size ∈{80,100,120}
num_dims ∈{2,3}
lr ∈{0.01,0.02,0.03,0.05}
TDGP
m_v ∈{20,30}
Appendix
Table 3: Grid-searched hyperparameters for the benchmark methods. For each method and dataset, we select the configuration with the lowest validation NLL.
Scope
Setting
Defaults
num_inducing =30 (whenever applicable)
epochs =2500
optimiser = Adam
DKL
epochs =500
CDGP
σ=0.15
T=1.0 (unless otherwise specified)
Appendix
Table 4: Fixed hyperparameter settings for the toy and benchmark experiments. Method-specific entries override the defaults.
Method
RMSE
NLL
CRPS
DKL
0.8090±0.0022
1.2078±0.0023
0.4243±0.0012
NODE
0.8096±0.0018
1.2088±0.0025
0.4252±0.0018
NSDE
0.8075±0.0022
1.2074±0.0033
0.4227±0.0016
FlowDGP
0.8052±0.0015
1.2027±0.0023
0.4234±0.0016
Appendix
Table 5: YearPredictionMSD results, mean ± standard deviation over random seeds. Lower is better; bold marks the lowest mean.
Drift
μ
S(1)
S(4)
S(8)
Lθ/μ
Contractive
0.5
0.637
1.002
1.023
2.000
Contractive
1.0
0.521
0.672
0.673
1.000
Contractive
2.0
0.368
0.401
0.401
0.500
Non-contractive
—
1.136
6.870
25.542
—
Appendix
Table 6: Controlled SDE illustration of Corollary 4.2 .
Figure 3: Learned drift evolution and latent trajectories on the toy dataset. Top: drift posterior means versus t at fixed states h for CDGP and fixed inputs x for FlowDGP. Bottom: sampled latent trajectories (thin lines) and their means (thick lines), colored by input.
Deep Gaussian processes (DGPs) are flexible surrogate models for computer experiments with nonstationary response surfaces, but inference over their latent representations remains computationally challenging. Existing methods typically rely on variational inference or Markov chain Monte Carlo (MCMC), which impose variational-family assumptions or require costly posterior sampling. We propose the latent maximum-a-posteriori deep Gaussian process (LaMP-DGP), which uses gradient-based optimization to obtain MAP estimates of the latent representations and enables efficient probabilistic prediction through linked-GP calculations. To scale LaMP-DGP to large datasets, we develop a mini-batch optimization algorithm and, under a polynomial mini-batch bias-decay condition, establish a stationarity bound for latent-state optimization that motivates a growing batch-size schedule. Across numerical experiments and real-data analyses, LaMP-DGP provides consistently competitive predictive performance relative to doubly stochastic variational inference, stochastic gradient Hamiltonian Monte Carlo, and fully Bayesian Vecchia DGP inference. Computationally, LaMP-DGP is substantially faster than the Vecchia MCMC approach while remaining broadly competitive with the stochastic-gradient alternatives. These results position LaMP-DGP as a competitive and computationally efficient alternative for DGP inference. An R package, "LaMPDGP", is available for implementing the proposed method.
Compositional priors describe the generic properties of layered functions in deep Bayesian models, where deep neural networks with random weights are a canonical example.In the wide-network limit, the prior is a Gaussian process with a depth-dependent kernel, and its behaviour as depth grows has been extensively studied through this kernel. Here, we study another case, where each layer itself is a vector valued Gaussian process, and our aim is similarly to understand the limiting behaviour of the prior as depth grows. Previous GP work has established that for the RBF kernel and a certain range of bandwidths r, the prior degenerates in the limit, converging to the set of constant functions -- which is not useful as a probabilistic model. In this paper we establish several new results. First, we identify a sharp bandwidth threshold rc(d)=Θ(d) above which the limit is degenerate, strengthening the earlier bounds. Second, and more importantly, we show that for r below the threshold rc(d) the prior converges to a limit distribution πZˉ. We also prove that these distributions are non-degenerate and non-Gaussian, with non-vanishing dependence between coordinates. In contrast to the previously known degenerate regime, deep Gaussian process priors can therefore admit non-trivial limits. Empirically, we verify the threshold across a range of dimensions d, and demonstrate a complex multimodal behaviour of the limit distributions πZˉ -- a regime that becomes increasingly narrow with d and would be hard to identify without knowing the threshold.
Approximate inference over inducing variables is the central computational bottleneck of Deep Gaussian Processes (DGPs). Existing methods either fit an explicit density qφ(\bU) by an ELBO (DSVI, IPVI, DDVI, DBVI) or sample by MCMC (SGHMC). We instead frame DGP inference as posterior transport: learn a deterministic sampler that maps a tractable reference measure to posterior-relevant inducing variables, regularised by a path prior derived from the Doob-bridged reference diffusion. Our realisation, OM-Path (formally FBVI-bridge-Path), uses Song's probability-flow ODE applied to DBVI's Doob-bridged forward SDE; the reference drift is closed-form from the bridge marginal coefficients (no score matching) and the path regulariser is the Onsager--Machlup action. At the finite-ε value used at training, the objective is the negative log unnormalised density of a tempered Doob-bridge path posterior, and Theorem 1 identifies it with the same posterior's small-noise MAP path via the Freidlin--Wentzell LDP. Two strict path-space ELBO variants on the same bridge backbone (FFJORD log-det; OM-regularised CNF) are derived as ablations. Under a matched-seed paired Wilcoxon test against DBVI on seven UCI regression benchmarks, OM-Path delivers statistically significant wins on the two largest datasets (power: p=0.014, NLL 0.012 matching the DSVI baseline of 0.017; protein: p=0.002, RMSE 0.716 vs.\ 0.764, NLL 1.086 vs.\ 1.149), statistical ties on yacht / qsar, and concedes boston / energy / concrete to DBVI on small-N noisy data. The strict-ELBO variants do not clear DBVI on any UCI metric: in this regime, reducing the variance of the path objective dominates exact-density tracking.
Jian Xu, Delu Zeng, John Paisley +1
RIKEN iTHEMS · RIKEN AIP · South China University of Technology +1