We propose a Bayesian encoder for metric learning. Rather than relying on neural amortization as done in prior works, we learn a distribution over the network weights with the Laplace Approximation. We first prove that the contrastive loss is a negative log-likelihood on the spherical space. We propose three methods that ensure a positive definite covariance matrix. Lastly, we present a novel decomposition of the Generalized Gauss-Newton approximation. Empirically, we show that our Laplacian Metric Learner (LAM) yields well-calibrated uncertainties, reliably detects out-of-distribution examples, and has state-of-the-art predictive performance.

This paper presents IB-POMCP, a novel algorithm for online planning under partial observability. Our approach enhances the decision-making process by using estimations of the world belief's entropy to guide a tree search process and surpass the limitations of planning in scenarios with sparse reward configurations. By performing what we denominate as an information-guided planning process, the algorithm, which incorporates a novel I-UCB function, shows significant improvements in reward and reasoning time compared to state-of-the-art baselines in several benchmark scenarios, along with theoretical convergence guarantees.

We propose a new score-based approach to generate 3D molecules represented as atomic densities on regular grids. First, we train a denoising neural network that learns to map from a smooth distribution of noisy molecules to the distribution of real molecules. Then, we follow the neural empirical Bayes framework [1] and generate molecules in two steps: (i) sample noisy density grids from a smooth distribution via underdamped Langevin Markov chain Monte Carlo, and (ii) recover the "clean" molecule by denoising the noisy grid with a single step. Our method, VoxMol, generates molecules in a fundamentally different way than the current state of the art (i.e., diffusion models applied to atom point clouds). It differs in terms of the data representation, the noise model, the network architecture and the generative modeling algorithm. Our experiments show that VoxMol captures the distribution of drug-like molecules better than state of the art, while being faster to generate samples.

We study the problem of regret minimization in Multi-Agent Multi-Armed Bandits (MAMABs) where the rewards are defined through a factor graph. We derive an instance-specific regret lower bound and characterize the minimal expected number of times each global action should be explored. This bound and the corresponding optimal exploration process are obtained by solving a combinatorial optimization problem whose set of variables and constraints exponentially grow with the number of agents, and cannot be exploited in the design of efficient algorithms. Inspired by Mean Field approximation techniques used in graphical models, we provide simple upper bounds of the regret lower bound. The corresponding optimization problems have a reduced number of variables and constraints. By tuning the latter, we may explore the trade-off between the achievable regret and the complexity of computing the corresponding exploration process. We devise Efficient Sampling for MAMAB (ESM), an algorithm whose regret asymptotically matches the approximated lower bounds. The regret and computational complexity of ESM are assessed numerically, using both synthetic and real-world experiments in radio communications networks.

This paper focuses on the high-dimensional sampling of log-concave distributions with composite structures: p (dx) exp( g(x) f(x))dx. We develop a double randomization technique, which leads to a fast underdamped Langevin algorithm with a dimension-independent convergence guarantee.