Reliable predictive uncertainty estimation plays an important role in enabling the deployment of neural networks to safety-critical settings. A popular approach for estimating the predictive uncertainty of neural networks is to define a prior distribution over the network parameters, infer an approximate posterior distribution, and use it to make stochastic predictions. However, explicit inference over neural network parameters makes it difficult to incorporate meaningful prior information about the data-generating process into the model. In this paper, we pursue an alternative approach. Recognizing that the primary object of interest in most settings is the distribution over functions induced by the posterior distribution over neural network parameters, we frame Bayesian inference in neural networks explicitly as inferring a posterior distribution over functions and propose a scalable function-space variational inference method that allows incorporating prior information and results in reliable predictive uncertainty estimates. We show that the proposed method leads to state-of-the-art uncertainty estimation and predictive performance on a range of prediction tasks and demonstrate that it performs well on a challenging safety-critical medical diagnosis task in which reliable uncertainty estimation is essential.

Learning policies that can generalize to unseen environments is a fundamental challenge in visual reinforcement learning (RL). While most current methods focus on acquiring robust visual representations through auxiliary supervision, pre-training, or data augmentation, the potential of modern vision foundation models remains underleveraged. In this work, we introduce Segment Anything Model for Generalizable visual RL (SAM-G), a novel framework that leverages the promptable segmentation ability of Segment Anything Model (SAM) to enhance the generalization capabilities of visual RL agents. We utilize image features from DINOv2 and SAM to find correspondence as point prompts to SAM, and then SAM produces high-quality masked images for agents directly. Evaluated across 8 DMControl tasks and 3 Adroit tasks, SAM-G significantly improves the visual generalization ability without altering the RL agents' architecture but merely their observations. Notably, SAM-G achieves 44% and 29% relative improvements on the challenging video hard setting on DMControl and Adroit respectively, compared to state-of-the-art methods. Video and code: https://yanjieze.com/SAM-G/

Learning a graph from data is the key to taking advantage of graph signal processing tools. Most of the conventional algorithms for graph learning require complete data statistics, which might not be available in some scenarios. In this work, we aim to learn a graph from incomplete time-series observations. From another viewpoint, we consider the problem of semi-blind recovery of time-varying graph signals where the underlying graph model is unknown. We propose an algorithm based on the method of block successive upperbound minimization (BSUM), for simultaneous inference of the signal and the graph from incomplete data. Simulation results on synthetic and real time-series demonstrate the performance of the proposed method for graph learning and signal recovery.

Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in improving prediction performance. However, current models often ignore relationships between molecules, which could be also helpful for MPP. For this sake, in this paper we propose a graph structure learning (GSL) based MPP approach, called GSL-MPP. Specifically, we first apply graph neural network (GNN) over molecular graphs to extract molecular representations. Then, with molecular fingerprints, we construct a molecular similarity graph (MSG). Following that, we conduct graph structure learning on the MSG (i.e., molecule-level graph structure learning) to get the final molecular embeddings, which are the results of fusing both GNN encoded molecular representations and the relationships among molecules, i.e., combining both intra-molecule and inter-molecule information. Finally, we use these molecular embeddings to perform MPP. Extensive experiments on seven various benchmark datasets show that our method could achieve state-of-the-art performance in most cases, especially on classification tasks. Further visualization studies also demonstrate the good molecular representations of our method.

Offline Multi-agent Reinforcement Learning (MARL) is valuable in scenarios where online interaction is impractical or risky. While independent learning in MARL offers flexibility and scalability, accurately assigning credit to individual agents in offline settings poses challenges because interactions with an environment are prohibited. In this paper, we propose a new framework, namely Multi-Agent Causal Credit Assignment (MACCA), to address credit assignment in the offline MARL setting. Our approach, MACCA, characterizing the generative process as a Dynamic Bayesian Network, captures relationships between environmental variables, states, actions, and rewards. Estimating this model on offline data, MACCA can learn each agent's contribution by analyzing the causal relationship of their individual rewards, ensuring accurate and interpretable credit assignment. Additionally, the modularity of our approach allows it to seamlessly integrate with various offline MARL methods. Theoretically, we proved that under the setting of the offline dataset, the underlying causal structure and the function for generating the individual rewards of agents are identifiable, which laid the foundation for the correctness of our modeling. In our experiments, we demonstrate that MACCA not only outperforms state-of-the-art methods but also enhances performance when integrated with other backbones.

Autistic Spectrum Disorder (ASD) is a neurological disease characterized by difficulties with social interaction, communication, and repetitive activities. While its primary origin lies in genetics, early detection is crucial, and leveraging machine learning offers a promising avenue for a faster and more cost-effective diagnosis. This study employs diverse machine learning methods to identify crucial ASD traits, aiming to enhance and automate the diagnostic process. We study eight state-of-the-art classification models to determine their effectiveness in ASD detection. We evaluate the models using accuracy, precision, recall, specificity, F1-score, area under the curve (AUC), kappa, and log loss metrics to find the best classifier for these binary datasets. Among all the classification models, for the children dataset, the SVM and LR models achieve the highest accuracy of 100% and for the adult dataset, the LR model produces the highest accuracy of 97.14%. Our proposed ANN model provides the highest accuracy of 94.24% for the new combined dataset when hyperparameters are precisely tuned for each model. As almost all classification models achieve high accuracy which utilize true labels, we become interested in delving into five popular clustering algorithms to understand model behavior in scenarios without true labels. We calculate Normalized Mutual Information (NMI), Adjusted Rand Index (ARI), and Silhouette Coefficient (SC) metrics to select the best clustering models. Our evaluation finds that spectral clustering outperforms all other benchmarking clustering models in terms of NMI and ARI metrics while demonstrating comparability to the optimal SC achieved by k-means. The implemented code is available at GitHub.

The necessity for cooperation among intelligent machines has popularised cooperative multi-agent reinforcement learning (MARL) in AI research. However, many research endeavours heavily rely on parameter sharing among agents, which confines them to only homogeneous-agent setting and leads to training instability and lack of convergence guarantees. To achieve effective cooperation in the general heterogeneous-agent setting, we propose Heterogeneous-Agent Reinforcement Learning (HARL) algorithms that resolve the aforementioned issues. Central to our findings are the multi-agent advantage decomposition lemma and the sequential update scheme . Based on these, we develop the provably correct Heterogeneous-Agent Trust Region Learning (HATRL), and derive HATRPO and HAPPO by tractable approximations. Furthermore, we discover a novel framework named Heterogeneous-Agent Mirror Learning (HAML), which strengthens theoretical guarantees for HATRPO and HAPPO and provides a general template for cooperative MARL algorithmic designs. We prove that all algorithms derived from HAML inherently enjoy monotonic improvement of joint return and convergence to Nash Equilibrium. As its natural outcome, HAML validates more novel algorithms in addition to HATRPO and HAPPO, including HAA2C, HADDPG, and HATD3, which generally outperform their existing MAcounterparts. We comprehensively test HARL algorithms on six challenging benchmarks and demonstrate their superior effectiveness and stability for coordinating heterogeneous agents compared to strong baselines such as MAPPO and QMIX.

In this work, we propose an information-directed objective for infinite-horizon reinforcement learning (RL), called the occupancy information ratio (OIR), inspired by the information ratio objectives used in previous information-directed sampling schemes for multi-armed bandits and Markov decision processes as well as recent advances in general utility RL. The OIR, comprised of a ratio between the average cost of a policy and the entropy of its induced state occupancy measure, enjoys rich underlying structure and presents an objective to which scalable, model-free policy search methods naturally apply. Specifically, we show by leveraging connections between quasiconcave optimization and the linear programming theory for Markov decision processes that the OIR problem can be transformed and solved via concave programming methods when the underlying model is known. Since model knowledge is typically lacking in practice, we lay the foundations for model-free OIR policy search methods by establishing a corresponding policy gradient theorem. Building on this result, we subsequently derive REINFORCE- and actor-critic-style algorithms for solving the OIR problem in policy parameter space. Crucially, exploiting the powerful hidden quasiconcavity property implied by the concave programming transformation of the OIR problem, we establish finite-time convergence of the REINFORCE-style scheme to global optimality and asymptotic convergence of the actor-critic-style scheme to (near) global optimality under suitable conditions. Finally, we experimentally illustrate the utility of OIR-based methods over vanilla methods in sparse-reward settings, supporting the OIR as an alternative to existing RL objectives.

When we say interactive decision making, we are thinking of problems such as: Medical treatment: based on a patient's medical history and vital signs, we need to decide what treatment will lead to the most positive outcome. Controlling a robot: based on sensor signals, we need to decide what signals to send to a robot's actuators in order to navigate to a goal. For both problems, we (the learner/agent) are interacting with an unknown environment. In the robotics example, we do not necessarily a-priori know how the signals we send to our robot's actuators change its configuration, or what the landscape it's trying to navigate looks like. However, because we are able to actively control the agent, we can learn to model the environment on the fly as we make decisions and collect data, which will reduce uncertainty and allow us to make better decisions in the future. The crux of the interactive decision making problem is to make decisions in a way that balances (i) exploring the environment to reduce our uncertainty and (ii) maximizing our overall performance (e.g., reaching a goal state as fast as possible). Figure 1 depicts an idealized interactive decision making setting, which we will return to throughout this course.

Generalized Labeled Multi-Bernoulli (GLMB) densities arise in a host of multi-object system applications analogous to Gaussians in single-object filtering. However, computing the GLMB filtering density requires solving NP-hard problems. To alleviate this computational bottleneck, we develop a linear complexity Gibbs sampling framework for GLMB density computation. Specifically, we propose a tempered Gibbs sampler that exploits the structure of the GLMB filtering density to achieve an $\mathcal{O}(T(P+M))$ complexity, where $T$ is the number of iterations of the algorithm, $P$ and $M$ are the number hypothesized objects and measurements. This innovation enables the GLMB filter implementation to be reduced from an $\mathcal{O}(TP^{2}M)$ complexity to $\mathcal{O}(T(P+M+\log T)+PM)$. Moreover, the proposed framework provides the flexibility for trade-offs between tracking performance and computational load. Convergence of the proposed Gibbs sampler is established, and numerical studies are presented to validate the proposed GLMB filter implementation.