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The automatic synthesis of a policy through reinforcement learning (RL) from a given set of formal requirements depends on the construction of a reward signal and consists of the iterative application of many policy-improvement steps. The synthesis algorithm has to balance target, safety, and comfort requirements in a single objective and to guarantee that the policy improvement does not increase the number of safety-requirements violations, especially for safety-critical applications. In this work, we present a solution to the synthesis problem by solving its two main challenges: reward-shaping from a set of formal requirements and safe policy update. For the former, we propose an automatic reward-shaping procedure, defining a scalar reward signal compliant with the task specification. For the latter, we introduce an algorithm ensuring that the policy is improved in a safe fashion with high-confidence guarantees. We also discuss the adoption of a model-based RL algorithm to efficiently use the collected data and train a model-free agent on the predicted trajectories, where the safety violation does not have the same impact as in the real world. Finally, we demonstrate in standard control benchmarks that the resulting learning procedure is effective and robust even under heavy perturbations of the hyperparameters.

While Mixed-integer linear programming (MILP) is NP-hard in general, practical MILP has received roughly 100--fold speedup in the past twenty years. Still, many classes of MILPs quickly become unsolvable as their sizes increase, motivating researchers to seek new acceleration techniques for MILPs. With deep learning, they have obtained strong empirical results, and many results were obtained by applying graph neural networks (GNNs) to making decisions in various stages of MILP solution processes. This work discovers a fundamental limitation: there exist feasible and infeasible MILPs that all GNNs will, however, treat equally, indicating GNN's lacking power to express general MILPs. Then, we show that, by restricting the MILPs to unfoldable ones or by adding random features, there exist GNNs that can reliably predict MILP feasibility, optimal objective values, and optimal solutions up to prescribed precision. We conducted small-scale numerical experiments to validate our theoretical findings.

We derive normal approximation results for a class of stabilizing functionals of binomial or Poisson point process, that are not necessarily expressible as sums of certain score functions. Our approach is based on a flexible notion of the add-one cost operator, which helps one to deal with the second-order cost operator via suitably appropriate first-order operators. We combine this flexible notion with the theory of strong stabilization to establish our results. We illustrate the applicability of our results by establishing normal approximation results for certain geometric and topological statistics arising frequently in practice. Several existing results also emerge as special cases of our approach.

Object Rearrangement is to move objects from an initial state to a goal state. Here, we focus on a more practical setting in object rearrangement, i.e., rearranging objects from shuffled layouts to a normative target distribution without explicit goal specification. However, it remains challenging for AI agents, as it is hard to describe the target distribution (goal specification) for reward engineering or collect expert trajectories as demonstrations. Hence, it is infeasible to directly employ reinforcement learning or imitation learning algorithms to address the task. This paper aims to search for a policy only with a set of examples from a target distribution instead of a handcrafted reward function. We employ the score-matching objective to train a Target Gradient Field (TarGF), indicating a direction on each object to increase the likelihood of the target distribution. For object rearrangement, the TarGF can be used in two ways: 1) For model-based planning, we can cast the target gradient into a reference control and output actions with a distributed path planner; 2) For model-free reinforcement learning, the TarGF is not only used for estimating the likelihood-change as a reward but also provides suggested actions in residual policy learning. Experimental results in ball and room rearrangement demonstrate that our method significantly outperforms the state-of-the-art methods in the quality of the terminal state, the efficiency of the control process, and scalability.

The task of community detection, which aims to partition a network into clusters of nodes to summarize its large-scale structure, has spawned the development of many competing algorithms with varying objectives. Some community detection methods are inferential, explicitly deriving the clustering objective through a probabilistic generative model, while other methods are descriptive, dividing a network according to an objective motivated by a particular application, making it challenging to compare these methods on the same scale. Here we present a solution to this problem that associates any community detection objective, inferential or descriptive, with its corresponding implicit network generative model. This allows us to compute the description length of a network and its partition under arbitrary objectives, providing a principled measure to compare the performance of different algorithms without the need for "ground truth" labels. Our approach also gives access to instances of the community detection problem that are optimal to any given algorithm, and in this way reveals intrinsic biases in popular descriptive methods, explaining their tendency to overfit. Using our framework, we compare a number of community detection methods on artificial networks, and on a corpus of over 500 structurally diverse empirical networks. We find that more expressive community detection methods exhibit consistently superior compression performance on structured data instances, without having degraded performance on a minority of situations where more specialized algorithms perform optimally. Our results undermine the implications of the "no free lunch" theorem for community detection, both conceptually and in practice, since it is confined to unstructured data instances, unlike relevant community detection problems which are structured by requirement.

Predictions about people, such as their expected educational achievement or their credit risk, can be performative and shape the outcome that they aim to predict. Understanding the causal effect of these predictions on the eventual outcomes is crucial for foreseeing the implications of future predictive models and selecting which models to deploy. However, this causal estimation task poses unique challenges: model predictions are usually deterministic functions of input features and highly correlated with outcomes. This can make the causal effects of predictions on outcomes impossible to disentangle from the direct effect of the covariates. We study this problem through the lens of causal identifiability, and despite the hardness of this problem in full generality, we highlight three natural scenarios where the causal relationship between covariates, predictions and outcomes can be identified from observational data: randomization in predictions, overparameterization of the predictive model deployed during data collection, and discrete prediction outputs. Empirically we show that given our identifiability conditions hold, standard variants of supervised learning that predict from predictions by treating the prediction as an input feature can indeed find transferable functional relationships that allow for conclusions about newly deployed predictive models. These positive results fundamentally rely on model predictions being recorded during data collection, bringing forward the importance of rethinking standard data collection practices to enable progress towards a better understanding of social outcomes and performative feedback loops.

Mesh generation remains a key technology in many areas where numerical simulations are required. As numerical algorithms become more efficient and computers become more powerful, the percentage of time devoted to mesh generation becomes higher. In this paper, we present an improved structured mesh generation method. The method formulates the meshing problem as a global optimization problem related to a physics-informed neural network. The mesh is obtained by intelligently solving the physical boundary-constrained partial differential equations. To improve the prediction accuracy of the neural network, we also introduce a novel auxiliary line strategy and an efficient network model during meshing. The strategy first employs a priori auxiliary lines to provide ground truth data and then uses these data to construct a loss term to better constrain the convergence of the subsequent training. The experimental results indicate that the proposed method is effective and robust. It can accurately approximate the mapping (transformation) from the computational domain to the physical domain and enable fast high-quality structured mesh generation.

Graph-centric artificial intelligence (graph AI) has achieved remarkable success in modeling interacting systems prevalent in nature, from dynamical systems in biology to particle physics. The increasing heterogeneity of data calls for graph neural architectures that can combine multiple inductive biases. However, combining data from various sources is challenging because appropriate inductive bias may vary by data modality. Multimodal learning methods fuse multiple data modalities while leveraging cross-modal dependencies to address this challenge. Here, we survey 140 studies in graph-centric AI and realize that diverse data types are increasingly brought together using graphs and fed into sophisticated multimodal models. These models stratify into image-, language-, and knowledge-grounded multimodal learning. We put forward an algorithmic blueprint for multimodal graph learning based on this categorization. The blueprint serves as a way to group state-of-the-art architectures that treat multimodal data by choosing appropriately four different components. This effort can pave the way for standardizing the design of sophisticated multimodal architectures for highly complex real-world problems.

Recently many efforts have been devoted to applying graph neural networks (GNNs) to molecular property prediction which is a fundamental task for computational drug and material discovery. One of major obstacles to hinder the successful prediction of molecule property by GNNs is the scarcity of labeled data. Though graph contrastive learning (GCL) methods have achieved extraordinary performance with insufficient labeled data, most focused on designing data augmentation schemes for general graphs. However, the fundamental property of a molecule could be altered with the augmentation method (like random perturbation) on molecular graphs. Whereas, the critical geometric information of molecules remains rarely explored under the current GNN and GCL architectures. To this end, we propose a novel graph contrastive learning method utilizing the geometry of the molecule across 2D and 3D views, which is named GeomGCL. Specifically, we first devise a dual-view geometric message passing network (GeomMPNN) to adaptively leverage the rich information of both 2D and 3D graphs of a molecule. The incorporation of geometric properties at different levels can greatly facilitate the molecular representation learning. Then a novel geometric graph contrastive scheme is designed to make both geometric views collaboratively supervise each other to improve the generalization ability of GeomMPNN. We evaluate GeomGCL on various downstream property prediction tasks via a finetune process. Experimental results on seven real-life molecular datasets demonstrate the effectiveness of our proposed GeomGCL against state-of-the-art baselines.

Evaluating the quality of learned representations without relying on a downstream task remains one of the challenges in representation learning. In this work, we present Geometric Component Analysis (GeomCA) algorithm that evaluates representation spaces based on their geometric and topological properties. GeomCA can be applied to representations of any dimension, independently of the model that generated them. We demonstrate its applicability by analyzing representations obtained from a variety of scenarios, such as contrastive learning models, generative models and supervised learning models.