Mechanistic models of single-neuron dynamics have been extensively studied in computational neuroscience. However, identifying which models can quantitatively reproduce empirically measured data has been challenging. We propose to overcome this limitation by using likelihood-free inference approaches (also known as Approximate Bayesian Computation, ABC) to perform full Bayesian inference on single-neuron models. Our approach builds on recent advances in ABC by learning a neural network which maps features of the observed data to the posterior distribution over parameters. We learn a Bayesian mixture-density network approximating the posterior over multiple rounds of adaptively chosen simulations. Furthermore, we propose an efficient approach for handling missing features and parameter settings for which the simulator fails, as well as a strategy for automatically learning relevant features using recurrent neural networks. On synthetic data, our approach efficiently estimates posterior distributions and recovers ground-truth parameters. On in-vitro recordings of membrane voltages, we recover multivariate posteriors over biophysical parameters, which yield model-predicted voltage traces that accurately match empirical data. Our approach will enable neuroscientists to perform Bayesian inference on complex neuron models without having to design model-specific algorithms, closing the gap between mechanistic and statistical approaches to single-neuron modelling.

We consider a modification of the covariance function in Gaussian processes to correctly account for known linear operator constraints. By modeling the target function as a transformation of an underlying function, the constraints are explicitly incorporated in the model such that they are guaranteed to be fulfilled by any sample drawn or prediction made. We also propose a constructive procedure for designing the transformation operator and illustrate the result on both simulated and real-data examples.

We show that accelerated optimization methods can be seen as particular instances of multi-step integration schemes from numerical analysis, applied to the gradient flow equation. Compared with recent advances in this vein, the differential equation considered here is the basic gradient flow, and we derive a class of multi-step schemes which includes accelerated algorithms, using classical conditions from numerical analysis. Multi-step schemes integrate the differential equation using larger step sizes, which intuitively explains the acceleration phenomenon.

Neural time-series data contain a wide variety of prototypical signal waveforms (atoms) that are of significant importance in clinical and cognitive research. One of the goals for analyzing such data is hence to extract such `shift-invariant' atoms. Even though some success has been reported with existing algorithms, they are limited in applicability due to their heuristic nature. Moreover, they are often vulnerable to artifacts and impulsive noise, which are typically present in raw neural recordings. In this study, we address these issues and propose a novel probabilistic convolutional sparse coding (CSC) model for learning shift-invariant atoms from raw neural signals containing potentially severe artifacts. In the core of our model, which we call $\alpha$CSC, lies a family of heavy-tailed distributions called $\alpha$-stable distributions. We develop a novel, computationally efficient Monte Carlo expectation-maximization algorithm for inference. The maximization step boils down to a weighted CSC problem, for which we develop a computationally efficient optimization algorithm. Our results show that the proposed algorithm achieves state-of-the-art convergence speeds. Besides, $\alpha$CSC is significantly more robust to artifacts when compared to three competing algorithms: it can extract spike bursts, oscillations, and even reveal more subtle phenomena such as cross-frequency coupling when applied to noisy neural time series.

Can we incorporate discrete optimization algorithms within modern machine learning models? For example, is it possible to use in deep architectures a layer whose output is the minimal cut of a parametrized graph? Given that these models are trained end-to-end by leveraging gradient information, the introduction of such layers seems very challenging due to their non-continuous output. In this paper we focus on the problem of submodular minimization, for which we show that such layers are indeed possible. The key idea is that we can continuously relax the output without sacrificing guarantees. We provide an easily computable approximation to the Jacobian complemented with a complete theoretical analysis. Finally, these contributions let us experimentally learn probabilistic log-supermodular models via a bi-level variational inference formulation.

Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be the first choice for images, audio and video data, the atoms in molecules are not restricted to a grid. Instead, their precise locations contain essential physical information, that would get lost if discretized. Thus, we propose to use continuous-filter convolutional layers to be able to model local correlations without requiring the data to lie on a grid. We apply those layers in SchNet: a novel deep learning architecture modeling quantum interactions in molecules. We obtain a joint model for the total energy and interatomic forces that follows fundamental quantum-chemical principles. Our architecture achieves state-of-the-art performance for benchmarks of equilibrium molecules and molecular dynamics trajectories. Finally, we introduce a more challenging benchmark with chemical and structural variations that suggests the path for further work.

In this paper we consider the problem of minimizing a submodular function from training data. Submodular functions can be efficiently minimized and are consequently heavilyapplied in machine learning. There are many cases, however, in which we do not know the function we aim to optimize, but rather have access to training data that is used to learn it. In this paper we consider the question of whether submodular functions can be minimized when given access to its training data. We show that even learnable submodular functions cannot be minimized within any nontrivial approximation when given access to polynomially-many samples. Specifically,we show that there is a class of submodular functions with range in [0, 1] such that, despite being PAC-learnable and minimizable in polynomial-time, no algorithm can obtain an approximation strictly better than 1/2 o(1) using polynomially-many samples drawn from any distribution. Furthermore, we show that this bound is tight via a trivial algorithm that obtains an approximation of 1/2.

We study algorithms for online nonparametric regression that learn the directions along which the regression function is smoother. Our algorithm learns the Mahalanobis metric based on the gradient outer product matrix $\boldsymbol{G}$ of the regression function (automatically adapting to the effective rank of this matrix), while simultaneously bounding the regret ---on the same data sequence--- in terms of the spectrum of $\boldsymbol{G}$. As a preliminary step in our analysis, we extend a nonparametric online learning algorithm by Hazan and Megiddo enabling it to compete against functions whose Lipschitzness is measured with respect to an arbitrary Mahalanobis metric.

Minimizing non-convex and high-dimensional objective functions is challenging, especially when training modern deep neural networks. In this paper, a novel approach is proposed which divides the training process into two consecutive phases to obtain better generalization performance: Bayesian sampling and stochastic optimization. The first phase is to explore the energy landscape and to capture the `fat'' modes; and the second one is to fine-tune the parameter learned from the first phase. In the Bayesian learning phase, we apply continuous tempering and stochastic approximation into the Langevin dynamics to create an efficient and effective sampler, in which the temperature is adjusted automatically according to the designed ``temperature dynamics''. These strategies can overcome the challenge of early trapping into bad local minima and have achieved remarkable improvements in various types of neural networks as shown in our theoretical analysis and empirical experiments.

DR-submodular continuous functions are important objectives with wide real-world applications spanning MAP inference in determinantal point processes (DPPs), and mean-field inference for probabilistic submodular models, amongst others. DR-submodularity captures a subclass of non-convex functions that enables both exact minimization and approximate maximization in polynomial time. In this work we study the problem of maximizing non-monotone DR-submodular continuous functions under general down-closed convex constraints. We start by investigating geometric properties that underlie such objectives, e.g., a strong relation between (approximately) stationary points and global optimum is proved. These properties are then used to devise two optimization algorithms with provable guarantees. Concretely, we first devise a "two-phase'' algorithm with 1/4 approximation guarantee. This algorithm allows the use of existing methods for finding (approximately) stationary points as a subroutine, thus, harnessing recent progress in non-convex optimization. Then we present a non-monotone Frank-Wolfe variant with 1/e approximation guarantee and sublinear convergence rate. Finally, we extend our approach to a broader class of generalized DR-submodular continuous functions, which captures a wider spectrum of applications. Our theoretical findings are validated on synthetic and real-world problem instances.