In recent years, machine learning has demonstrated impressive capability in handling molecular science tasks. To support various molecular properties at scale, machine learning models are trained in the multi-task learning paradigm. Nevertheless, data of different molecular properties are often not aligned: some quantities, e.g.

We develop a Mean-Field (MF) view of the learning dynamics of overparametrized Artificial Neural Networks (NN) under distributional symmetries of the data w.r.t. the action of a general compact group $G$. We consider for this a class of generalized shallow NNs given by an ensemble of $N$ multi-layer units, jointly trained using stochastic gradient descent (SGD) and possibly symmetry-leveraging (SL) techniques, such as Data Augmentation (DA), Feature Averaging (FA) or Equivariant Architectures (EA). We introduce the notions of weakly and strongly invariant laws (WI and SI) on the parameter space of each single unit, corresponding, respectively, to $G$-invariant distributions, and to distributions supported on parameters fixed by the group action (which encode EA). This allows us to define symmetric models compatible with taking $N\to\infty$ and give an interpretation of the asymptotic dynamics of DA, FA and EA in terms of Wasserstein Gradient Flows describing their MF limits. When activations respect the group action, we show that, for symmetric data, DA, FA and freely-trained models obey the exact same MF dynamic, which stays in the space of WI parameter laws and attains therein the population risk's minimizer. We also provide a counterexample to the general attainability of such an optimum over SI laws.Despite this, and quite remarkably, we show that the space of SI laws is also preserved by these MF distributional dynamics even when freely trained. This sharply contrasts the finite-$N$ setting, in which EAs are generally not preserved by unconstrained SGD. We illustrate the validity of our findings as $N$ gets larger, in a teacher-student experimental setting, training a student NN to learn from a WI, SI or arbitrary teacher model through various SL schemes. We lastly deduce a data-driven heuristic to discover the largest subspace of parameters supporting SI distributions for a problem, that could be used for designing EA with minimal generalization error.

Concretely, we prove that polynomial-sized message-passing algorithms can representthe most powerful polynomial time algorithms for Max Constraint SatisfactionProblems assuming the Unique Games Conjecture. We leverage this result toconstruct efficient graph neural network architectures, OptGNN, that obtain high quality approximate solutions on landmark combinatorial optimization problemssuch as Max-Cut, Min-Vertex-Cover, and Max-3-SAT.

Long-tailed data distributions pose challenges for a variety of domains like e-commerce, finance, biomedical science, and cyber security, where the performance of machine learning models is often dominated by head categories while tail categories are inadequately learned. This work aims to provide a systematic view of long-tailed learning with regard to three pivotal angles: (A1) the characterization of data long-tailedness, (A2) the data complexity of various domains, and (A3) the heterogeneity of emerging tasks. We develop HeroLT, a comprehensive long-tailed learning benchmark integrating 18 state-of-the-art algorithms, 10 evaluation metrics, and 17 real-world datasets across 6 tasks and 4 data modalities. HeroLT with novel angles and extensive experiments (315 in total) enables effective and fair evaluation of newly proposed methods compared with existing baselines on varying dataset types. Finally, we conclude by highlighting the significant applications of long-tailed learning and identifying several promising future directions.

We establish a new model-agnostic optimization framework for out-of-distribution generalization via multicalibration, a criterion that ensures a predictor is calibrated across a family of overlapping groups. Multicalibration is shown to be associated with robustness of statistical inference under covariate shift. We further establish a link between multicalibration and robustness for prediction tasks both under and beyond covariate shift. We accomplish this by extending multicalibration to incorporate grouping functions that consider covariates and labels jointly. This leads to an equivalence of the extended multicalibration and invariance, an objective for robust learning in existence of concept shift. We show a linear structure of the grouping function class spanned by density ratios, resulting in a unifying framework for robust learning by designing specific grouping functions. We propose MC-Pseudolabel, a post-processing algorithm to achieve both extended multicalibration and out-of-distribution generalization. The algorithm, with lightweight hyperparameters and optimization through a series of supervised regression steps, achieves superior performance on real-world datasets with distribution shift.

Message Passing Neural Networks (MPNNs) have emerged as the {\em de facto} standard in graph representation learning. However, when it comes to link prediction, they are not always superior to simple heuristics such as Common Neighbor (CN). This discrepancy stems from a fundamental limitation: while MPNNs excel in node-level representation, they stumble with encoding the joint structural features essential to link prediction, like CN. To bridge this gap, we posit that, by harnessing the orthogonality of input vectors, pure message-passing can indeed capture joint structural features. Specifically, we study the proficiency of MPNNs in approximating CN heuristics. Based on our findings, we introduce the Message Passing Link Predictor (MPLP), a novel link prediction model. MPLP taps into quasi-orthogonal vectors to estimate link-level structural features, all while preserving the node-level complexities. We conduct experiments on benchmark datasets from various domains, where our method consistently outperforms the baseline methods, establishing new state-of-the-arts.

Hierarchical Bayesian bandit refers to the multi-task bandit problem in which bandit tasks are assumed to be drawn from the same distribution. In this work, we provide improved Bayes regret bounds for hierarchical Bayesian bandit algorithms in the multi-task linear bandit and semi-bandit settings. For the multi-task linear bandit, we first analyze the preexisting hierarchical Thompson sampling (HierTS) algorithm, and improve its gap-independent Bayes regret bound from $O(m\sqrt{n\log{n}\log{(mn)}})$ to $O(m\sqrt{n\log{n}})$ in the case of infinite action set, with $m$ being the number of tasks and $n$ the number of iterations per task. In the case of finite action set, we propose a novel hierarchical Bayesian bandit algorithm, named hierarchical BayesUCB (HierBayesUCB), that achieves the logarithmic but gap-dependent regret bound $O(m\log{(mn)}\log{n})$ under mild assumptions. All of the above regret bounds hold in many variants of hierarchical Bayesian linear bandit problem, including when the tasks are solved sequentially or concurrently. Furthermore, we extend the aforementioned HierTS and HierBayesUCB algorithms to the multi-task combinatorial semi-bandit setting. Concretely, our combinatorial HierTS algorithm attains comparable Bayes regret bound $O(m\sqrt{n}\log{n})$ with respect to the latest one. Moreover, our combinatorial HierBayesUCB yields a sharper Bayes regret bound $O(m\log{(mn)}\log{n})$. Experiments are conducted to validate the soundness of our theoretical results for multi-task bandit algorithms.

Goal-conditioned reinforcement learning is a powerful way to control an AI agent's behavior at runtime. That said, popular goal representations, e.g., target states or natural language, are either limited to Markovian tasks or rely on ambiguous task semantics. We propose representing temporal goals using compositions of deterministic finite automata (cDFAs) and use cDFAs to guide RL agents.

The combination of the Bayesian game and learning has a rich history, with the idea of controlling a single agent in a system composed of multiple agents with unknown behaviors given a set of types, each specifying a possible behavior for the other agents. The idea is to plan an agent's own actions with respect to those types which it believes are most likely to maximize the payoff. However, the type beliefs are often learned from past actions and likely to be incorrect. With this perspective in mind, we consider an agent in a game with type predictions of other components, and investigate the impact of incorrect beliefs to the agent's payoff. In particular, we formally define a tradeoff between risk and opportunity by comparing the payoff obtained against the optimal payoff, which is represented by a gap caused by trusting or distrusting the learned beliefs.Our main results characterize the tradeoff by establishing upper and lower bounds on the Pareto front for both normal-form and stochastic Bayesian games, with numerical results provided.

Availability attacks provide a tool to prevent the unauthorized use of private data and commercial datasets by generating imperceptible noise and crafting unlearnable examples before release. Ideally, the obtained unlearnability can prevent algorithms from training usable models. When supervised learning (SL) algorithms have failed, a malicious data collector possibly resorts to contrastive learning (CL) algorithms to bypass the protection.Through evaluation, we have found that most existing methods are unable to achieve both supervised and contrastive unlearnability, which poses risks to data protection by availability attacks.Different from recent methods based on contrastive learning, we employ contrastive-like data augmentations in supervised learning frameworks to obtain attacks effective for both SL and CL.Our proposed AUE and AAP attacks achieve state-of-the-art worst-case unlearnability across SL and CL algorithms with less computation consumption, showcasing prospects in real-world applications. The code is available at https://github.com/EhanW/AUE-AAP.