Department of Physics and Astronomy, University of Waterloo, Ontario N2L 3G1, Canada The Large Hadron Collider's high luminosity era presents major computational challenges in the analysis of collision events. Large amounts of Monte Carlo (MC) simulation will be required to constrain the statistical uncertainties of the simulated datasets below these of the experimental data. Modelling of high-energy particles propagating through the calorimeter section of the detector is the most computationally intensive MC simulation task. We introduce a technique combining recent advancements in generative models and quantum annealing for fast and efficient simulation of high-energy particle-calorimeter interactions. The Large Hadron Collider (LHC) is the highest energy particle showers is critical to enable the highest quality particle accelerator in the world, and currently collides measurements, but simulating each shower from first protons at s = 13.6 TeV at a rate of 2 10 We deploy a restricted "High-Luminosity LHC" (HL-LHC) dataset will enable Boltzmann machine (RBM) to encode a rich description significantly more precise measurements of the Higgs boson of particle showers in detectors, and use quantum and other Standard Model particles.

As a necessary process in drug development, finding a drug compound that can selectively bind to a specific protein is highly challenging and costly. Drug-target affinity (DTA), which represents the strength of drug-target interaction (DTI), has played an important role in the DTI prediction task over the past decade. Although deep learning has been applied to DTA-related research, existing solutions ignore fundamental correlations between molecular substructures in molecular representation learning of drug compound molecules/protein targets. Moreover, traditional methods lack the interpretability of the DTA prediction process. This results in missing feature information of intermolecular interactions, thereby affecting prediction performance. Therefore, this paper proposes a DTA prediction method with interactive learning and an autoencoder mechanism. The proposed model enhances the corresponding ability to capture the feature information of a single molecular sequence by the drug/protein molecular representation learning module and supplements the information interaction between molecular sequence pairs by the interactive information learning module. The DTA value prediction module fuses the drug-target pair interaction information to output the predicted value of DTA. Additionally, this paper theoretically proves that the proposed method maximizes evidence lower bound (ELBO) for the joint distribution of the DTA prediction model, which enhances the consistency of the probability distribution between the actual value and the predicted value. The experimental results confirm mutual transformer-drug target affinity (MT-DTA) achieves better performance than other comparative methods.

In this paper, we consider variational autoencoders (VAE) for general state space models. We consider a backward factorization of the variational distributions to analyze the excess risk associated with VAE. Such backward factorizations were recently proposed to perform online variational learning and to obtain upper bounds on the variational estimation error. When independent trajectories of sequences are observed and under strong mixing assumptions on the state space model and on the variational distribution, we provide an oracle inequality explicit in the number of samples and in the length of the observation sequences. We then derive consequences of this theoretical result. In particular, when the data distribution is given by a state space model, we provide an upper bound for the Kullback-Leibler divergence between the data distribution and its estimator and between the variational posterior and the estimated state space posterior distributions.Under classical assumptions, we prove that our results can be applied to Gaussian backward kernels built with dense and recurrent neural networks.

Connectionist temporal classification (CTC) is commonly adopted for sequence modeling tasks like speech recognition, where it is necessary to preserve order between the input and target sequences. However, CTC is only applied to deterministic sequence models, where the latent space is discontinuous and sparse, which in turn makes them less capable of handling data variability when compared to variational models. In this paper, we integrate CTC with a variational model and derive loss functions that can be used to train more generalizable sequence models that preserve order. Specifically, we derive two versions of the novel variational CTC based on two reasonable assumptions, the first being that the variational latent variables at each time step are conditionally independent; and the second being that these latent variables are Markovian. We show that both loss functions allow direct optimization of the variational lower bound for the model log-likelihood, and present computationally tractable forms for implementing them.

Humanoid robots that can autonomously operate in diverse environments have the potential to help address labour shortages in factories, assist elderly at homes, and colonize new planets. While classical controllers for humanoid robots have shown impressive results in a number of settings, they are challenging to generalize and adapt to new environments. Here, we present a fully learning-based approach for real-world humanoid locomotion. Our controller is a causal transformer that takes the history of proprioceptive observations and actions as input and predicts the next action. We hypothesize that the observation-action history contains useful information about the world that a powerful transformer model can use to adapt its behavior in-context, without updating its weights. We train our model with large-scale model-free reinforcement learning on an ensemble of randomized environments in simulation and deploy it to the real world zero-shot. Our controller can walk over various outdoor terrains, is robust to external disturbances, and can adapt in context.

While recent model-free Reinforcement Learning (RL) methods have demonstrated human-level effectiveness in gaming environments, their success in everyday tasks like visual navigation has been limited, particularly under significant appearance variations. This limitation arises from (i) poor sample efficiency and (ii) over-fitting to training scenarios. To address these challenges, we present a world model that learns invariant features using (i) contrastive unsupervised learning and (ii) an intervention-invariant regularizer. Learning an explicit representation of the world dynamics i.e. a world model, improves sample efficiency while contrastive learning implicitly enforces learning of invariant features, which improves generalization. However, the naive integration of contrastive loss to world models fails due to a lack of supervisory signals to the visual encoder, as world-model-based RL methods independently optimize representation learning and agent policy. To overcome this issue, we propose an intervention-invariant regularizer in the form of an auxiliary task such as depth prediction, image denoising, etc., that explicitly enforces invariance to style-interventions. Our method outperforms current state-of-the-art model-based and model-free RL methods and significantly on out-of-distribution point navigation task evaluated on the iGibson benchmark. We further demonstrate that our approach, with only visual observations, outperforms recent language-guided foundation models for point navigation, which is essential for deployment on robots with limited computation capabilities. Finally, we demonstrate that our proposed model excels at the sim-to-real transfer of its perception module on Gibson benchmark.

Motivated by policy gradient methods in the context of reinforcement learning, we derive the first large deviation rate function for the iterates generated by stochastic gradient descent for possibly non-convex objectives satisfying a Polyak-Lojasiewicz condition. Leveraging the contraction principle from large deviations theory, we illustrate the potential of this result by showing how convergence properties of policy gradient with a softmax parametrization and an entropy regularized objective can be naturally extended to a wide spectrum of other policy parametrizations.

Regular decision processes (RDPs) are a subclass of non-Markovian decision processes where the transition and reward functions are guarded by some regular property of the past (a lookback). While RDPs enable intuitive and succinct representation of non-Markovian decision processes, their expressive power coincides with finite-state Markov decision processes (MDPs). We introduce omega-regular decision processes (ODPs) where the non-Markovian aspect of the transition and reward functions are extended to an omega-regular lookahead over the system evolution. Semantically, these lookaheads can be considered as promises made by the decision maker or the learning agent about her future behavior. In particular, we assume that, if the promised lookaheads are not met, then the payoff to the decision maker is $\bot$ (least desirable payoff), overriding any rewards collected by the decision maker. We enable optimization and learning for ODPs under the discounted-reward objective by reducing them to lexicographic optimization and learning over finite MDPs. We present experimental results demonstrating the effectiveness of the proposed reduction.

This paper addresses the challenge of a particular class of noisy state observations in Markov Decision Processes (MDPs), a common issue in various real-world applications. We focus on modeling this uncertainty through a confusion matrix that captures the probabilities of misidentifying the true state. Our primary goal is to estimate the inherent measurement noise, and to this end, we propose two novel algorithmic approaches. The first, the method of second-order repetitive actions, is designed for efficient noise estimation within a finite time window, providing identifiable conditions for system analysis. The second approach comprises a family of Bayesian algorithms, which we thoroughly analyze and compare in terms of performance and limitations. We substantiate our theoretical findings with simulations, demonstrating the effectiveness of our methods in different scenarios, particularly highlighting their behavior in environments with varying stationary distributions. Our work advances the understanding of reinforcement learning in noisy environments, offering robust techniques for more accurate state estimation in MDPs.

The standard approach to verify representations learned by Deep Neural Networks is to use them in specific tasks such as classification or regression, and measure their performance based on accuracy in such tasks. However, in many cases, we would want to verify more complex properties of a learned representation. To do this, we propose a framework based on a probabilistic first-order language, namely, Hybrid Markov Logic Networks (HMLNs) where we specify properties over embeddings mixed with symbolic domain knowledge. We present an approach to learn parameters for the properties within this framework. Further, we develop a verification method to test embeddings in this framework by encoding this task as a Mixed Integer Linear Program for which we can leverage existing state-of-the-art solvers. We illustrate verification in Graph Neural Networks, Deep Knowledge Tracing and Intelligent Tutoring Systems to demonstrate the generality of our approach.