We present a new effective and scalable framework for training GNNs in node classification tasks, based on the effective resistance, a powerful tool solidly rooted in graph theory. Our approach progressively refines the GNN weights on an extensive sequence of random spanning trees, suitably transformed into path graphs that retain essential topological and node information of the original graph. The sparse nature of these path graphs substantially lightens the computational burden of GNN training. This not only enhances scalability but also effectively addresses common issues like over-squashing, over-smoothing, and performance deterioration caused by overfitting in small training set regimes. We carry out an extensive experimental investigation on a number of real-world graph benchmarks, where we apply our framework to graph convolutional networks, showing simultaneous improvement of both training speed and test accuracy over a wide pool of representative baselines.
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Large neural networks require enormous computational clusters of machines. Model-parallel training, when the model architecture is partitioned sequentially between workers, is a popular approach for training modern models. Information compression can be applied to decrease workers communication time, as it is often a bottleneck in such systems. This work explores how simultaneous compression of activations and gradients in model-parallel distributed training setup affects convergence. We analyze compression methods such as quantization and TopK compression, and also experiment with error compensation techniques. Moreover, we employ TopK with AQ-SGD per-batch error feedback approach. We conduct experiments on image classification and language model fine-tuning tasks. Our findings demonstrate that gradients require milder compression rates than activations. We observe that $K=10\%$ is the lowest TopK compression level, which does not harm model convergence severely. Experiments also show that models trained with TopK perform well only when compression is also applied during inference. We find that error feedback techniques do not improve model-parallel training compared to plain compression, but allow model inference without compression with almost no quality drop. Finally, when applied with the AQ-SGD approach, TopK stronger than with $ K=30\%$ worsens model performance significantly.
This work introduces a preference learning method that ensures adherence to given specifications, with an application to autonomous vehicles. Our approach incorporates the priority ordering of Signal Temporal Logic (STL) formulas describing traffic rules into a learning framework. By leveraging Parametric Weighted Signal Temporal Logic (PWSTL), we formulate the problem of safety-guaranteed preference learning based on pairwise comparisons and propose an approach to solve this learning problem. Our approach finds a feasible valuation for the weights of the given PWSTL formula such that, with these weights, preferred signals have weighted quantitative satisfaction measures greater than their non-preferred counterparts. The feasible valuation of weights given by our approach leads to a weighted STL formula that can be used in correct-and-custom-by-construction controller synthesis. We demonstrate the performance of our method with a pilot human subject study in two different simulated driving scenarios involving a stop sign and a pedestrian crossing. Our approach yields competitive results compared to existing preference learning methods in terms of capturing preferences and notably outperforms them when safety is considered.
Decision-Oriented Learning Using Differentiable Submodular Maximization for Multi-Robot Coordination
We present a differentiable, decision-oriented learning framework for cost prediction in a class of multi-robot decision-making problems, in which the robots need to trade off the task performance with the costs of taking actions when they select actions to take. Specifically, we consider the cases where the task performance is measured by a known monotone submodular function (e.g., coverage, mutual information), and the cost of actions depends on the context (e.g., wind and terrain conditions). We need to learn a function that maps the context to the costs. Classically, we treat such a learning problem and the downstream decision-making problem as two decoupled problems, i.e., we first learn to predict the cost function without considering the downstream decision-making problem, and then use the learned function for predicting the cost and using it in the decision-making problem. However, the loss function used in learning a prediction function may not be aligned with the downstream decision-making. We propose a decision-oriented learning framework that incorporates the downstream task performance in the prediction phase via a differentiable optimization layer. The main computational challenge in such a framework is to make the combinatorial optimization, i.e., non-monotone submodular maximization, differentiable. This function is not naturally differentiable. We propose the Differentiable Cost Scaled Greedy algorithm (D-CSG), which is a continuous and differentiable relaxation of CSG. We demonstrate the efficacy of the proposed framework through numerical simulations. The results show that the proposed framework can result in better performance than the traditional two-stage approach.
We present SIM-FSVGD for learning robot dynamics from data. As opposed to traditional methods, SIM-FSVGD leverages low-fidelity physical priors, e.g., in the form of simulators, to regularize the training of neural network models. While learning accurate dynamics already in the low data regime, SIM-FSVGD scales and excels also when more data is available. We empirically show that learning with implicit physical priors results in accurate mean model estimation as well as precise uncertainty quantification. We demonstrate the effectiveness of SIM-FSVGD in bridging the sim-to-real gap on a high-performance RC racecar system. Using model-based RL, we demonstrate a highly dynamic parking maneuver with drifting, using less than half the data compared to the state of the art.
Probabilistic world models increase data efficiency of model-based reinforcement learning (MBRL) by guiding the policy with their epistemic uncertainty to improve exploration and acquire new samples. Moreover, the uncertainty-aware learning procedures in probabilistic approaches lead to robust policies that are less sensitive to noisy observations compared to uncertainty unaware solutions. We propose to combine trajectory sampling and deep Gaussian covariance network (DGCN) for a data-efficient solution to MBRL problems in an optimal control setting. We compare trajectory sampling with density-based approximation for uncertainty propagation using three different probabilistic world models; Gaussian processes, Bayesian neural networks, and DGCNs. We provide empirical evidence using four different well-known test environments, that our method improves the sample-efficiency over other combinations of uncertainty propagation methods and probabilistic models. During our tests, we place particular emphasis on the robustness of the learned policies with respect to noisy initial states.
We present an approach using deep reinforcement learning (DRL) to directly generate motion matching queries for long-term tasks, particularly targeting the reaching of specific locations. By integrating motion matching and DRL, our method demonstrates the rapid learning of policies for target location tasks within minutes on a standard desktop, employing a simple reward design. Additionally, we propose a unique hit reward and obstacle curriculum scheme to enhance policy learning in environments with moving obstacles.
Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to generate synthetic pathways as a Markov decision process conditioned on a target molecular embedding. This approach allows us to conduct synthesis planning in a bottom-up manner and design synthesizable molecules by decoding from optimized conditional codes, demonstrating the potential to solve both problems of design and synthesis simultaneously. The approach leverages neural networks to probabilistically model the synthetic trees, one reaction step at a time, according to reactivity rules encoded in a discrete action space of reaction templates. We train these networks on hundreds of thousands of artificial pathways generated from a pool of purchasable compounds and a list of expert-curated templates. We validate our method with (a) the recovery of molecules using conditional generation, (b) the identification of synthesizable structural analogs, and (c) the optimization of molecular structures given oracle functions relevant to drug discovery.
Graph Neural Networks (GNNs) have received considerable attention on graph-structured data learning for a wide variety of tasks. The well-designed propagation mechanism which has been demonstrated effective is the most fundamental part of GNNs. Although most of GNNs basically follow a message passing manner, litter effort has been made to discover and analyze their essential relations. In this paper, we establish a surprising connection between different propagation mechanisms with a unified optimization problem, showing that despite the proliferation of various GNNs, in fact, their proposed propagation mechanisms are the optimal solution optimizing a feature fitting function over a wide class of graph kernels with a graph regularization term. Our proposed unified optimization framework, summarizing the commonalities between several of the most representative GNNs, not only provides a macroscopic view on surveying the relations between different GNNs, but also further opens up new opportunities for flexibly designing new GNNs. With the proposed framework, we discover that existing works usually utilize naive graph convolutional kernels for feature fitting function, and we further develop two novel objective functions considering adjustable graph kernels showing low-pass or high-pass filtering capabilities respectively. Moreover, we provide the convergence proofs and expressive power comparisons for the proposed models. Extensive experiments on benchmark datasets clearly show that the proposed GNNs not only outperform the state-of-the-art methods but also have good ability to alleviate over-smoothing, and further verify the feasibility for designing GNNs with our unified optimization framework.
We propose a new method for event extraction (EE) task based on an imitation learning framework, specifically, inverse reinforcement learning (IRL) via generative adversarial network (GAN). The GAN estimates proper rewards according to the difference between the actions committed by the expert (or ground truth) and the agent among complicated states in the environment. EE task benefits from these dynamic rewards because instances and labels yield to various extents of difficulty and the gains are expected to be diverse -- e.g., an ambiguous but correctly detected trigger or argument should receive high gains -- while the traditional RL models usually neglect such differences and pay equal attention on all instances. Moreover, our experiments also demonstrate that the proposed framework outperforms state-of-the-art methods, without explicit feature engineering.
In this paper, we propose the joint learning attention and recurrent neural network (RNN) models for multi-label classification. While approaches based on the use of either model exist (e.g., for the task of image captioning), training such existing network architectures typically require pre-defined label sequences. For multi-label classification, it would be desirable to have a robust inference process, so that the prediction error would not propagate and thus affect the performance. Our proposed model uniquely integrates attention and Long Short Term Memory (LSTM) models, which not only addresses the above problem but also allows one to identify visual objects of interests with varying sizes without the prior knowledge of particular label ordering. More importantly, label co-occurrence information can be jointly exploited by our LSTM model. Finally, by advancing the technique of beam search, prediction of multiple labels can be efficiently achieved by our proposed network model.
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