Neural network (NN) potentials promise highly accurate molecular dynamics (MD) simulations within the computational complexity of classical MD force fields. However, when applied outside their training domain, NN potential predictions can be inaccurate, increasing the need for Uncertainty Quantification (UQ). Bayesian modeling provides the mathematical framework for UQ, but classical Bayesian methods based on Markov chain Monte Carlo (MCMC) are computationally intractable for NN potentials. By training graph NN potentials for coarse-grained systems of liquid water and alanine dipeptide, we demonstrate here that scalable Bayesian UQ via stochastic gradient MCMC (SG-MCMC) yields reliable uncertainty estimates for MD observables. We show that cold posteriors can reduce the required training data size and that for reliable UQ, multiple Markov chains are needed. Additionally, we find that SG-MCMC and the Deep Ensemble method achieve comparable results, despite shorter training and less hyperparameter tuning of the latter. We show that both methods can capture aleatoric and epistemic uncertainty reliably, but not systematic uncertainty, which needs to be minimized by adequate modeling to obtain accurate credible intervals for MD observables. Our results represent a step towards accurate UQ that is of vital importance for trustworthy NN potential-based MD simulations required for decision-making in practice.

Motivated by the wide range of modern applications of the Erlang-B blocking model beyond communication networks and call centers to sizing and pricing in design production systems, messaging systems, and app-based parking systems, we study admission control for such a system but with unknown arrival and service rates. In our model, at every job arrival, a dispatcher decides to assign the job to an available server or block it. Every served job yields a fixed reward for the dispatcher, but it also results in a cost per unit time of service. Our goal is to design a dispatching policy that maximizes the long-term average reward for the dispatcher based on observing only the arrival times and the state of the system at each arrival that reflects a realistic sampling of such systems. Critically, the dispatcher observes neither the service times nor departure times so that standard reinforcement learning-based approaches that use reward signals do not apply. Hence, we develop our learning-based dispatch scheme as a parametric learning problem a'la self-tuning adaptive control. In our problem, certainty equivalent control switches between an always admit if room policy (explore infinitely often) and a never admit policy (immediately terminate learning), which is distinct from the adaptive control literature. Hence, our learning scheme judiciously uses the always admit if room policy so that learning doesn't stall. We prove that for all service rates, the proposed policy asymptotically learns to take the optimal action and present finite-time regret guarantees. The extreme contrast in the certainty equivalent optimal control policies leads to difficulties in learning that show up in our regret bounds for different parameter regimes: constant regret in one regime versus regret growing logarithmically in the other.

In this work we propose RELDEC, a novel approach for sequential decoding of moderate length low-density parity-check (LDPC) codes. The main idea behind RELDEC is that an optimized decoding policy is subsequently obtained via reinforcement learning based on a Markov decision process (MDP). In contrast to our previous work, where an agent learns to schedule only a single check node (CN) within a group (cluster) of CNs per iteration, in this work we train the agent to schedule all CNs in a cluster, and all clusters in every iteration. That is, in each learning step of RELDEC an agent learns to schedule CN clusters sequentially depending on a reward associated with the outcome of scheduling a particular cluster. We also modify the state space representation of the MDP, enabling RELDEC to be suitable for larger block length LDPC codes than those studied in our previous work. Furthermore, to address decoding under varying channel conditions, we propose agile meta-RELDEC (AM-RELDEC) that employs meta-reinforcement learning. The proposed RELDEC scheme significantly outperforms standard flooding and random sequential decoding for a variety of LDPC codes, including codes designed for 5G new radio.

Latent linear dynamical systems with Bernoulli observations provide a powerful modeling framework for identifying the temporal dynamics underlying binary time series data, which arise in a variety of contexts such as binary decision-making and discrete stochastic processes (e.g., binned neural spike trains). Here we develop a spectral learning method for fast, efficient fitting of probit-Bernoulli latent linear dynamical system (LDS) models. Our approach extends traditional subspace identification methods to the Bernoulli setting via a transformation of the first and second sample moments. This results in a robust, fixed-cost estimator that avoids the hazards of local optima and the long computation time of iterative fitting procedures like the expectation-maximization (EM) algorithm. In regimes where data is limited or assumptions about the statistical structure of the data are not met, we demonstrate that the spectral estimate provides a good initialization for Laplace-EM fitting. Finally, we show that the estimator provides substantial benefits to real world settings by analyzing data from mice performing a sensory decision-making task.

The problem of estimating causal structure from data is a central problem of causal inference. One of the earliest attempts at reconstructing causal structures, under the assumption that the underlying graph is a tree (such structures are called causal polytrees), was due to Rebane and Pearl [28], who repurposed an old algorithm of Chow and Liu [8] to give a method for consistent estimation of causal polytrees (a term that was coined in [28]). The Rebane-Pearl approach has several drawbacks in the modern context. First, it is based on mutual information, just like the original Chow-Liu algorithm. Estimating mutual information from data is notoriously time-consuming (see [6] for some numbers), and moreover, requires special assumptions on the distribution of the data. Second, it is not clear if the algorithm works in modern problems where the number of variables is far greater than the sample size.

We improve reliable, long-horizon, goal-directed navigation in partially-mapped environments by using non-locally available information to predict the goodness of temporally-extended actions that enter unseen space. Making predictions about where to navigate in general requires non-local information: any observations the robot has seen so far may provide information about the goodness of a particular direction of travel. Building on recent work in learning-augmented model-based planning under uncertainty, we present an approach that can both rely on non-local information to make predictions (via a graph neural network) and is reliable by design: it will always reach its goal, even when learning does not provide accurate predictions. We conduct experiments in three simulated environments in which non-local information is needed to perform well. In our large scale university building environment, generated from real-world floorplans to the scale, we demonstrate a 9.3\% reduction in cost-to-go compared to a non-learned baseline and a 14.9\% reduction compared to a learning-informed planner that can only use local information to inform its predictions.

Recent work has proposed and explored using coreset techniques for quantum algorithms that operate on classical data sets to accelerate the applicability of these algorithms on near-term quantum devices. We apply these ideas to Quantum Boltzmann Machines (QBM) where gradient-based steps which require Gibbs state sampling are the main computational bottleneck during training. By using a coreset in place of the full data set, we try to minimize the number of steps needed and accelerate the overall training time. In a regime where computational time on quantum computers is a precious resource, we propose this might lead to substantial practical savings. We evaluate this approach on 6x6 binary images from an augmented bars and stripes data set using a QBM with 36 visible units and 8 hidden units. Using an Inception score inspired metric, we compare QBM training times with and without using coresets.

In machine learning, generative modeling aims to learn to generate new data statistically similar to the training data distribution. In this paper, we survey learning generative models under limited data, few shots and zero shot, referred to as Generative Modeling under Data Constraint (GM-DC). This is an important topic when data acquisition is challenging, e.g. healthcare applications. We discuss background, challenges, and propose two taxonomies: one on GM-DC tasks and another on GM-DC approaches. Importantly, we study interactions between different GM-DC tasks and approaches. Furthermore, we highlight research gaps, research trends, and potential avenues for future exploration. Project website: https://gmdc-survey.github.io.

This study is main goal is to provide a comparative comparison of libraries using machine learning methods. Experts in natural language processing (NLP) are becoming more and more interested in sentiment analysis (SA) of text changes. The objective of employing NLP text analysis techniques is to recognize and categorize feelings related to twitter users utterances. In this examination, issues with SA and the libraries utilized are also looked at. provides a number of cooperative methods to classify emotional polarity. The Naive Bayes Classifier, Decision Tree Classifier, Maxent Classifier, Sklearn Classifier, Sklearn Classifier MultinomialNB, and other conjoint learning algorithms, according to recent research, are very effective. In the project will use Five Python and R libraries NLTK, TextBlob, Vader, Transformers (GPT and BERT pretrained), and Tidytext will be used in the study to apply sentiment analysis techniques. Four machine learning models Tree of Decisions (DT), Support Vector Machine (SVM), Naive Bayes (NB), and K-Nearest Neighbor (KNN) will also be used. To evaluate how well libraries for SA operate in the social network environment, comparative study was also carried out. The measures to assess the best algorithms in this experiment, which used a single data set for each method, were precision, recall, and F1 score. We conclude that the BERT transformer method with an Accuracy: 0.973 is recommended for sentiment analysis.

We study reinforcement learning (RL) for learning a Quantal Stackelberg Equilibrium (QSE) in an episodic Markov game with a leader-follower structure. In specific, at the outset of the game, the leader announces her policy to the follower and commits to it. The follower observes the leader's policy and, in turn, adopts a quantal response policy by solving an entropy-regularized policy optimization problem induced by leader's policy. The goal of the leader is to find her optimal policy, which yields the optimal expected total return, by interacting with the follower and learning from data. A key challenge of this problem is that the leader cannot observe the follower's reward, and needs to infer the follower's quantal response model from his actions against leader's policies. We propose sample-efficient algorithms for both the online and offline settings, in the context of function approximation. Our algorithms are based on (i) learning the quantal response model via maximum likelihood estimation and (ii) model-free or model-based RL for solving the leader's decision making problem, and we show that they achieve sublinear regret upper bounds. Moreover, we quantify the uncertainty of these estimators and leverage the uncertainty to implement optimistic and pessimistic algorithms for online and offline settings. Besides, when specialized to the linear and myopic setting, our algorithms are also computationally efficient. Our theoretical analysis features a novel performance-difference lemma which incorporates the error of quantal response model, which might be of independent interest.