Tackling the most pressing problems for humanity, such as the climate crisis and the threat of global pandemics, requires accelerating the pace of scientific discovery. While science has traditionally relied on trial and error and even serendipity to a large extent, the last few decades have seen a surge of data-driven scientific discoveries. However, in order to truly leverage large-scale data sets and high-throughput experimental setups, machine learning methods will need to be further improved and better integrated in the scientific discovery pipeline. A key challenge for current machine learning methods in this context is the efficient exploration of very large search spaces, which requires techniques for estimating reducible (epistemic) uncertainty and generating sets of diverse and informative experiments to perform. This motivated a new probabilistic machine learning framework called GFlowNets, which can be applied in the modeling, hypotheses generation and experimental design stages of the experimental science loop. GFlowNets learn to sample from a distribution given indirectly by a reward function corresponding to an unnormalized probability, which enables sampling diverse, high-reward candidates. GFlowNets can also be used to form efficient and amortized Bayesian posterior estimators for causal models conditioned on the already acquired experimental data. Having such posterior models can then provide estimators of epistemic uncertainty and information gain that can drive an experimental design policy. Altogether, here we will argue that GFlowNets can become a valuable tool for AI-driven scientific discovery, especially in scenarios of very large candidate spaces where we have access to cheap but inaccurate measurements or to expensive but accurate measurements. This is a common setting in the context of drug and material discovery, which we use as examples throughout the paper.

Pre-trained diffusion models have been successfully used as priors in a variety of linear inverse problems, where the goal is to reconstruct a signal from noisy linear measurements. However, existing approaches require knowledge of the linear operator. In this paper, we propose GibbsDDRM, an extension of Denoising Diffusion Restoration Models (DDRM) to a blind setting in which the linear measurement operator is unknown. GibbsDDRM constructs a joint distribution of the data, measurements, and linear operator by using a pre-trained diffusion model for the data prior, and it solves the problem by posterior sampling with an efficient variant of a Gibbs sampler. The proposed method is problem-agnostic, meaning that a pre-trained diffusion model can be applied to various inverse problems without fine-tuning. In experiments, it achieved high performance on both blind image deblurring and vocal dereverberation tasks, despite the use of simple generic priors for the underlying linear operators.

Passive monitoring of acoustic or radio sources has important applications in modern convenience, public safety, and surveillance. A key task in passive monitoring is multiobject tracking (MOT). This paper presents a Bayesian method for multisensor MOT for challenging tracking problems where the object states are high-dimensional, and the measurements follow a nonlinear model. Our method is developed in the framework of factor graphs and the sum-product algorithm (SPA) and implemented using random samples or "particles". The multimodal probability density functions (pdfs) provided by the SPA are effectively represented by a Gaussian mixture model (GMM). To perform the operations of the SPA in high-dimensional spaces, we make use of Particle flow (PFL). Here, particles are migrated towards regions of high likelihood based on the solution of a partial differential equation. This makes it possible to obtain good object detection and tracking performance even in challenging multisensor MOT scenarios with single sensor measurements that have a lower dimension than the object positions. We perform a numerical evaluation in a passive acoustic monitoring scenario where multiple sources are tracked in 3-D from 1-D time-difference-of-arrival (TDOA) measurements provided by pairs of hydrophones. Our numerical results demonstrate favorable detection and estimation accuracy compared to state-of-the-art reference techniques.

Scientists have developed hundreds of techniques to measure the interactions between pairs of processes in complex systems. But these computational methods, from correlation coefficients to causal inference, rely on distinct quantitative theories that remain largely disconnected. Here we introduce a library of 237 statistics of pairwise interactions and assess their behavior on 1053 multivariate time series from a wide range of real-world and model-generated systems. Our analysis highlights new commonalities between different mathematical formulations, providing a unified picture of a rich interdisciplinary literature. Using three real-world case studies, we then show that simultaneously leveraging diverse methods from across science can uncover those most suitable for addressing a given problem, yielding interpretable understanding of the conceptual formulations of pairwise dependence that drive successful performance. Our framework is provided in extendable open software, enabling comprehensive data-driven analysis by integrating decades of methodological advances.

Neural Processes (NPs) are appealing due to their ability to perform fast adaptation based on a context set. This set is encoded by a latent variable, which is often assumed to follow a simple distribution. However, in real-word settings, the context set may be drawn from richer distributions having multiple modes, heavy tails, etc. In this work, we provide a framework that allows NPs' latent variable to be given a rich prior defined by a graphical model. These distributional assumptions directly translate into an appropriate aggregation strategy for the context set. Moreover, we describe a message-passing procedure that still allows for end-to-end optimization with stochastic gradients. We demonstrate the generality of our framework by using mixture and Student-t assumptions that yield improvements in function modelling and test-time robustness.

Machine learning methods for the construction of data-driven reduced order model models are used in an increasing variety of engineering domains, especially as a supplement to expensive computational fluid dynamics for design problems. An important check on the reliability of surrogate models is Uncertainty Quantification (UQ), a self assessed estimate of the model error. Accurate UQ allows for cost savings by reducing both the required size of training data sets and the required safety factors, while poor UQ prevents users from confidently relying on model predictions. We examine several machine learning techniques, including both Gaussian processes and a family UQ-augmented neural networks: Ensemble neural networks (ENN), Bayesian neural networks (BNN), Dropout neural networks (D-NN), and Gaussian neural networks (G-NN). We evaluate UQ accuracy (distinct from model accuracy) using two metrics: the distribution of normalized residuals on validation data, and the distribution of estimated uncertainties. We apply these metrics to two model data sets, representative of complex dynamical systems: an ocean engineering problem in which a ship traverses irregular wave episodes, and a dispersive wave turbulence system with extreme events, the Majda-McLaughlin-Tabak model.

Large transformer models trained on diverse datasets have shown a remarkable ability to learn in-context, achieving high few-shot performance on tasks they were not explicitly trained to solve. In this paper, we study the in-context learning capabilities of transformers in decision-making problems, i.e., reinforcement learning (RL) for bandits and Markov decision processes. To do so, we introduce and study Decision-Pretrained Transformer (DPT), a supervised pretraining method where the transformer predicts an optimal action given a query state and an in-context dataset of interactions, across a diverse set of tasks. This procedure, while simple, produces a model with several surprising capabilities. We find that the pretrained transformer can be used to solve a range of RL problems in-context, exhibiting both exploration online and conservatism offline, despite not being explicitly trained to do so. The model also generalizes beyond the pretraining distribution to new tasks and automatically adapts its decision-making strategies to unknown structure. Theoretically, we show DPT can be viewed as an efficient implementation of Bayesian posterior sampling, a provably sample-efficient RL algorithm. We further leverage this connection to provide guarantees on the regret of the in-context algorithm yielded by DPT, and prove that it can learn faster than algorithms used to generate the pretraining data. These results suggest a promising yet simple path towards instilling strong in-context decision-making abilities in transformers.

Tensor networks have recently found applications in machine learning for both supervised learning and unsupervised learning. The most common approaches for training these models are gradient descent methods. In this work, we consider an alternative training scheme utilizing basic tensor network operations, e.g., summation and compression. The training algorithm is based on compressing the superposition state constructed from all the training data in product state representation. The algorithm could be parallelized easily and only iterates through the dataset once. Hence, it serves as a pre-training algorithm. We benchmark the algorithm on the MNIST dataset and show reasonable results for generating new images and classification tasks. Furthermore, we provide an interpretation of the algorithm as a compressed quantum kernel density estimation for the probability amplitude of input data.

Rich sources of variability in natural speech present significant challenges to current data intensive speech recognition technologies. To model both speaker and environment level diversity, this paper proposes a novel Bayesian factorised speaker-environment adaptive training and test time adaptation approach for Conformer ASR models. Speaker and environment level characteristics are separately modeled using compact hidden output transforms, which are then linearly or hierarchically combined to represent any speaker-environment combination. Bayesian learning is further utilized to model the adaptation parameter uncertainty. Experiments on the 300-hr WHAM noise corrupted Switchboard data suggest that factorised adaptation consistently outperforms the baseline and speaker label only adapted Conformers by up to 3.1% absolute (10.4% relative) word error rate reductions. Further analysis shows the proposed method offers potential for rapid adaption to unseen speaker-environment conditions.

The AI community is increasingly focused on merging logic with deep learning to create Neuro-Symbolic (NeSy) paradigms and assist neural approaches with symbolic knowledge. A significant trend in the literature involves integrating axioms and facts in loss functions by grounding logical symbols with neural networks and operators with fuzzy semantics. Logic Tensor Networks (LTN) is one of the main representatives in this category, known for its simplicity, efficiency, and versatility. However, it has been previously shown that not all fuzzy operators perform equally when applied in a differentiable setting. Researchers have proposed several configurations of operators, trading off between effectiveness, numerical stability, and generalization to different formulas. This paper presents a configuration of fuzzy operators for grounding formulas end-to-end in the logarithm space. Our goal is to develop a configuration that is more effective than previous proposals, able to handle any formula, and numerically stable. To achieve this, we propose semantics that are best suited for the logarithm space and introduce novel simplifications and improvements that are crucial for optimization via gradient-descent. We use LTN as the framework for our experiments, but the conclusions of our work apply to any similar NeSy framework. Our findings, both formal and empirical, show that the proposed configuration outperforms the state-of-the-art and that each of our modifications is essential in achieving these results.