Distributed Optimization via Energy Conservation Laws in Dilated Coordinates

Optimizing problems in a distributed manner is critical for systems involving multiple agents with private data. Despite substantial interest, a unified method for analyzing the convergence rates of distributed optimization algorithms is lacking. This paper introduces an energy conservation approach for analyzing continuous-time dynamical systems in dilated coordinates. Instead of directly analyzing dynamics in the original coordinate system, we establish a conserved quantity, akin to physical energy, in the dilated coordinate system. Consequently, convergence rates can be explicitly expressed in terms of the inverse time-dilation factor. Leveraging this generalized approach, we formulate a novel second-order distributed accelerated gradient flow with a convergence rate of $O\left(1/t^{2-\epsilon}\right)$ in time $t$ for $\epsilon>0$. We then employ a semi second-order symplectic Euler discretization to derive a rate-matching algorithm with a convergence rate of $O\left(1/k^{2-\epsilon}\right)$ in $k$ iterations. To the best of our knowledge, this represents the most favorable convergence rate for any distributed optimization algorithm designed for smooth convex optimization. Its accelerated convergence behavior is benchmarked against various state-of-the-art distributed optimization algorithms on practical, large-scale problems.

A Methodology Establishing Linear Convergence of Adaptive Gradient Methods under PL Inequality

Adaptive gradient-descent optimizers are the standard choice for training neural network models. Despite their faster convergence than gradient-descent and remarkable performance in practice, the adaptive optimizers are not as well understood as vanilla gradient-descent. A reason is that the dynamic update of the learning rate that helps in faster convergence of these methods also makes their analysis intricate. Particularly, the simple gradient-descent method converges at a linear rate for a class of optimization problems, whereas the practically faster adaptive gradient methods lack such a theoretical guarantee. The Polyak-{\L}ojasiewicz (PL) inequality is the weakest known class, for which linear convergence of gradient-descent and its momentum variants has been proved. Therefore, in this paper, we prove that AdaGrad and Adam, two well-known adaptive gradient methods, converge linearly when the cost function is smooth and satisfies the PL inequality. Our theoretical framework follows a simple and unified approach, applicable to both batch and stochastic gradients, which can potentially be utilized in analyzing linear convergence of other variants of Adam.

ReactAIvate: A Deep Learning Approach to Predicting Reaction Mechanisms and Unmasking Reactivity Hotspots

A chemical reaction mechanism (CRM) is a sequence of molecular-level events involving bond-breaking/forming processes, generating transient intermediates along the reaction pathway as reactants transform into products. Understanding such mechanisms is crucial for designing and discovering new reactions. One of the currently available methods to probe CRMs is quantum mechanical (QM) computations. The resource-intensive nature of QM methods and the scarcity of mechanism-based datasets motivated us to develop reliable ML models for predicting mechanisms. In this study, we created a comprehensive dataset with seven distinct classes, each representing uniquely characterized elementary steps. Subsequently, we developed an interpretable attention-based GNN that achieved near-unity and 96% accuracy, respectively for reaction step classification and the prediction of reactive atoms in each such step, capturing interactions between the broader reaction context and local active regions. The near-perfect classification enables accurate prediction of both individual events and the entire CRM, mitigating potential drawbacks of Seq2Seq approaches, where a wrongly predicted character leads to incoherent CRM identification. In addition to interpretability, our model adeptly identifies key atom(s) even from out-of-distribution classes. This generalizabilty allows for the inclusion of new reaction types in a modular fashion, thus will be of value to experts for understanding the reactivity of new molecules.

Linear Convergence of Pre-Conditioned PI Consensus Algorithm under Restricted Strong Convexity

This paper considers solving distributed convex optimization problems in peer-to-peer multi-agent networks. The network is assumed to be synchronous and connected. By using the proportional-integral (PI) control strategy, various algorithms with fixed stepsize have been developed. The earliest among them is the PI consensus algorithm. Using Lyapunov theory, we guarantee exponential convergence of the PI consensus algorithm for restricted strongly convex functions with rate-matching discretization, without requiring convexity of individual local cost functions, for the first time. In order to accelerate the PI consensus algorithm, we incorporate local pre-conditioning in the form of constant positive definite matrices and numerically validate its efficiency compared to the prominent distributed convex optimization algorithms. Unlike classical pre-conditioning, where only the gradients are multiplied by a pre-conditioner, the proposed pre-conditioning modifies both the gradients and the consensus terms, thereby controlling the effect of the communication graph between the agents on the PI consensus algorithm.

Generalized Gradient Flows with Provable Fixed-Time Convergence and Fast Evasion of Non-Degenerate Saddle Points

Gradient-based first-order convex optimization algorithms find widespread applicability in a variety of domains, including machine learning tasks. Motivated by the recent advances in fixed-time stability theory of continuous-time dynamical systems, we introduce a generalized framework for designing accelerated optimization algorithms with strongest convergence guarantees that further extend to a subclass of non-convex functions. In particular, we introduce the \emph{GenFlow} algorithm and its momentum variant that provably converge to the optimal solution of objective functions satisfying the Polyak-{\L}ojasiewicz (PL) inequality, in a fixed-time. Moreover for functions that admit non-degenerate saddle-points, we show that for the proposed GenFlow algorithm, the time required to evade these saddle-points is bounded uniformly for all initial conditions. Finally, for strongly convex-strongly concave minimax problems whose optimal solution is a saddle point, a similar scheme is shown to arrive at the optimal solution again in a fixed-time. The superior convergence properties of our algorithm are validated experimentally on a variety of benchmark datasets.

PowRL: A Reinforcement Learning Framework for Robust Management of Power Networks

Power grids, across the world, play an important societal and economical role by providing uninterrupted, reliable and transient-free power to several industries, businesses and household consumers. With the advent of renewable power resources and EVs resulting into uncertain generation and highly dynamic load demands, it has become ever so important to ensure robust operation of power networks through suitable management of transient stability issues and localize the events of blackouts. In the light of ever increasing stress on the modern grid infrastructure and the grid operators, this paper presents a reinforcement learning (RL) framework, PowRL, to mitigate the effects of unexpected network events, as well as reliably maintain electricity everywhere on the network at all times. The PowRL leverages a novel heuristic for overload management, along with the RL-guided decision making on optimal topology selection to ensure that the grid is operated safely and reliably (with no overloads). PowRL is benchmarked on a variety of competition datasets hosted by the L2RPN (Learning to Run a Power Network). Even with its reduced action space, PowRL tops the leaderboard in the L2RPN NeurIPS 2020 challenge (Robustness track) at an aggregate level, while also being the top performing agent in the L2RPN WCCI 2020 challenge. Moreover, detailed analysis depicts state-of-the-art performances by the PowRL agent in some of the test scenarios.

Fixed-Time Convergence for a Class of Nonconvex-Nonconcave Min-Max Problems

This study develops a fixed-time convergent saddle point dynamical system for solving min-max problems under a relaxation of standard convexity-concavity assumption. In particular, it is shown that by leveraging the dynamical systems viewpoint of an optimization algorithm, accelerated convergence to a saddle point can be obtained. Instead of requiring the objective function to be strongly-convex--strongly-concave (as necessitated for accelerated convergence of several saddle-point algorithms), uniform fixed-time convergence is guaranteed for functions satisfying only the two-sided Polyak-{\L}ojasiewicz (PL) inequality. A large number of practical problems, including the robust least squares estimation, are known to satisfy the two-sided PL inequality. The proposed method achieves arbitrarily fast convergence compared to any other state-of-the-art method with linear or even super-linear convergence, as also corroborated in numerical case studies.

A Learning Based Framework for Handling Uncertain Lead Times in Multi-Product Inventory Management

Most existing literature on supply chain and inventory management consider stochastic demand processes with zero or constant lead times. While it is true that in certain niche scenarios, uncertainty in lead times can be ignored, most real-world scenarios exhibit stochasticity in lead times. These random fluctuations can be caused due to uncertainty in arrival of raw materials at the manufacturer's end, delay in transportation, an unforeseen surge in demands, and switching to a different vendor, to name a few. Stochasticity in lead times is known to severely degrade the performance in an inventory management system, and it is only fair to abridge this gap in supply chain system through a principled approach. Motivated by the recently introduced delay-resolved deep Q-learning (DRDQN) algorithm, this paper develops a reinforcement learning based paradigm for handling uncertainty in lead times (\emph{action delay}). Through empirical evaluations, it is further shown that the inventory management with uncertain lead times is not only equivalent to that of delay in information sharing across multiple echelons (\emph{observation delay}), a model trained to handle one kind of delay is capable to handle delays of another kind without requiring to be retrained. Finally, we apply the delay-resolved framework to scenarios comprising of multiple products subjected to stochasticity in lead times, and elucidate how the delay-resolved framework negates the effect of any delay to achieve near-optimal performance.

Breaking the Convergence Barrier: Optimization via Fixed-Time Convergent Flows

Accelerated gradient methods are the cornerstones of large-scale, data-driven optimization problems that arise naturally in machine learning and other fields concerning data analysis. We introduce a gradient-based optimization framework for achieving acceleration, based on the recently introduced notion of fixed-time stability of dynamical systems. The method presents itself as a generalization of simple gradient-based methods suitably scaled to achieve convergence to the optimizer in a fixed-time, independent of the initialization. We achieve this by first leveraging a continuous-time framework for designing fixed-time stable dynamical systems, and later providing a consistent discretization strategy, such that the equivalent discrete-time algorithm tracks the optimizer in a practically fixed number of iterations. We also provide a theoretical analysis of the convergence behavior of the proposed gradient flows, and their robustness to additive disturbances for a range of functions obeying strong convexity, strict convexity, and possibly nonconvexity but satisfying the Polyak-{\L}ojasiewicz inequality. We also show that the regret bound on the convergence rate is constant by virtue of the fixed-time convergence. The hyperparameters have intuitive interpretations and can be tuned to fit the requirements on the desired convergence rates. We validate the accelerated convergence properties of the proposed schemes on a range of numerical examples against the state-of-the-art optimization algorithms. Our work provides insights on developing novel optimization algorithms via discretization of continuous-time flows.

Revisiting State Augmentation methods for Reinforcement Learning with Stochastic Delays

Several real-world scenarios, such as remote control and sensing, are comprised of action and observation delays. The presence of delays degrades the performance of reinforcement learning (RL) algorithms, often to such an extent that algorithms fail to learn anything substantial. This paper formally describes the notion of Markov Decision Processes (MDPs) with stochastic delays and shows that delayed MDPs can be transformed into equivalent standard MDPs (without delays) with significantly simplified cost structure. We employ this equivalence to derive a model-free Delay-Resolved RL framework and show that even a simple RL algorithm built upon this framework achieves near-optimal rewards in environments with stochastic delays in actions and observations. The delay-resolved deep Q-network (DRDQN) algorithm is bench-marked on a variety of environments comprising of multi-step and stochastic delays and results in better performance, both in terms of achieving near-optimal rewards and minimizing the computational overhead thereof, with respect to the currently established algorithms.