Andrés F. López-Lopera, François Bachoc, Olivier Roustant
We introduce an additive Gaussian process framework accounting for monotonicity constraints and scalable to high dimensions. Our contributions are threefold. First, we show that our framework enables to satisfy the constraints everywhere in the input space. We also show that more general componentwise linear inequality constraints can be handled similarly, such as componentwise convexity. Second, we propose the additive MaxMod algorithm for sequential dimension reduction. By sequentially maximizing a squared-norm criterion, MaxMod identifies the active input dimensions and refines the most important ones. This criterion can be computed explicitly at a linear cost. Finally, we provide open-source codes for our full framework. We demonstrate the performance and scalability of the methodology in several synthetic examples with hundreds of dimensions under monotonicity constraints as well as on a real-world flood application.
Ayoub Arous, Andres F Lopez-Lopera, Nael Abu-Ghazaleh et al.
In this paper, we investigate the following question: Can we obtain adversarially-trained models without training on adversarial examples? Our intuition is that training a model with inherent stochasticity, i.e., optimizing the parameters by minimizing a stochastic loss function, yields a robust expectation function that is non-stochastic. In contrast to related methods that introduce noise at the input level, our proposed approach incorporates inherent stochasticity by embedding Gaussian noise within the layers of the NN model at training time. We model the propagation of noise through the layers, introducing a closed-form stochastic loss function that encapsulates a noise variance parameter. Additionally, we contribute a formalized noise-aware gradient, enabling the optimization of model parameters while accounting for stochasticity. Our experimental results confirm that the expectation model of a stochastic architecture trained on benign distribution is adversarially robust. Interestingly, we find that the impact of the applied Gaussian noise's standard deviation on both robustness and baseline accuracy closely mirrors the impact of the noise magnitude employed in adversarial training. Our work contributes adversarially trained networks using a completely different approach, with empirically similar robustness to adversarial training.
Surrogate models are often used to replace costly-to-evaluate complex coastal codes to achieve substantial computational savings. In many of those models, the hydrometeorological forcing conditions (inputs) or flood events (outputs) are conveniently parameterized by scalar representations, neglecting that the inputs are actually time series and that floods propagate spatially inland. Both facts are crucial in flood prediction for complex coastal systems. Our aim is to establish a surrogate model that accounts for time-varying inputs and provides information on spatially varying inland flooding. We introduce a multioutput Gaussian process model based on a separable kernel that correlates both functional inputs and spatial locations. Efficient implementations consider tensor-structured computations or sparse-variational approximations. In several experiments, we demonstrate the versatility of the model for both learning maps and inferring unobserved maps, numerically showing the convergence of predictions as the number of learning maps increases. We assess our framework in a coastal flood prediction application. Predictions are obtained with small error values within computation time highly compatible with short-term forecast requirements (on the order of minutes compared to the days required by hydrodynamic simulators). We conclude that our framework is a promising approach for forecast and early-warning systems.
Gaussian process (GP) modulated Cox processes are widely used to model point patterns. Existing approaches require a mapping (link function) between the unconstrained GP and the positive intensity function. This commonly yields solutions that do not have a closed form or that are restricted to specific covariance functions. We introduce a novel finite approximation of GP-modulated Cox processes where positiveness conditions can be imposed directly on the GP, with no restrictions on the covariance function. Our approach can also ensure other types of inequality constraints (e.g. monotonicity, convexity), resulting in more versatile models that can be used for other classes of point processes (e.g. renewal processes). We demonstrate on both synthetic and real-world data that our framework accurately infers the intensity functions. Where monotonicity is a feature of the process, our ability to include this in the inference improves results.
Andrés F. López-Lopera, François Bachoc, Nicolas Durrande et al.
Adding inequality constraints (e.g. boundedness, monotonicity, convexity) into Gaussian processes (GPs) can lead to more realistic stochastic emulators. Due to the truncated Gaussianity of the posterior, its distribution has to be approximated. In this work, we consider Monte Carlo (MC) and Markov Chain Monte Carlo (MCMC) methods. However, strictly interpolating the observations may entail expensive computations due to highly restrictive sample spaces. Furthermore, having (constrained) GP emulators when data are actually noisy is also of interest for real-world implementations. Hence, we introduce a noise term for the relaxation of the interpolation conditions, and we develop the corresponding approximation of GP emulators under linear inequality constraints. We show with various toy examples that the performance of MC and MCMC samplers improves when considering noisy observations. Finally, on 2D and 5D coastal flooding applications, we show that more flexible and realistic GP implementations can be obtained by considering noise effects and by enforcing the (linear) inequality constraints.
Andrés F. López-Lopera, Nicolas Durrande, Mauricio A. Alvarez
The regulatory process of Drosophila is thoroughly studied for understanding a great variety of biological principles. While pattern-forming gene networks are analysed in the transcription step, post-transcriptional events (e.g. translation, protein processing) play an important role in establishing protein expression patterns and levels. Since the post-transcriptional regulation of Drosophila depends on spatiotemporal interactions between mRNAs and gap proteins, proper physically-inspired stochastic models are required to study the link between both quantities. Previous research attempts have shown that using Gaussian processes (GPs) and differential equations lead to promising predictions when analysing regulatory networks. Here we aim at further investigating two types of physically-inspired GP models based on a reaction-diffusion equation where the main difference lies in where the prior is placed. While one of them has been studied previously using protein data only, the other is novel and yields a simple approach requiring only the differentiation of kernel functions. In contrast to other stochastic frameworks, discretising the spatial space is not required here. Both GP models are tested under different conditions depending on the availability of gap gene mRNA expression data. Finally, their performances are assessed on a high-resolution dataset describing the blastoderm stage of the early embryo of Drosophila melanogaster
Andrés F. López-Lopera, François Bachoc, Nicolas Durrande et al.
Introducing inequality constraints in Gaussian process (GP) models can lead to more realistic uncertainties in learning a great variety of real-world problems. We consider the finite-dimensional Gaussian approach from Maatouk and Bay (2017) which can satisfy inequality conditions everywhere (either boundedness, monotonicity or convexity). Our contributions are threefold. First, we extend their approach in order to deal with general sets of linear inequalities. Second, we explore several Markov Chain Monte Carlo (MCMC) techniques to approximate the posterior distribution. Third, we investigate theoretical and numerical properties of the constrained likelihood for covariance parameter estimation. According to experiments on both artificial and real data, our full framework together with a Hamiltonian Monte Carlo-based sampler provides efficient results on both data fitting and uncertainty quantification.
To survive environmental conditions, cells transcribe their response activities into encoded mRNA sequences in order to produce certain amounts of protein concentrations. The external conditions are mapped into the cell through the activation of special proteins called transcription factors (TFs). Due to the difficult task to measure experimentally TF behaviours, and the challenges to capture their quick-time dynamics, different types of models based on differential equations have been proposed. However, those approaches usually incur in costly procedures, and they present problems to describe sudden changes in TF regulators. In this paper, we present a switched dynamical latent force model for reverse-engineering transcriptional regulation in gene expression data which allows the exact inference over latent TF activities driving some observed gene expressions through a linear differential equation. To deal with discontinuities in the dynamics, we introduce an approach that switches between different TF activities and different dynamical systems. This creates a versatile representation of transcription networks that can capture discrete changes and non-linearities We evaluate our model on both simulated data and real-data (e.g. microaerobic shift in E. coli, yeast respiration), concluding that our framework allows for the fitting of the expression data while being able to infer continuous-time TF profiles.