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3D generative models have shown significant promise in structure-based drug design (SBDD), particularly in discovering ligands tailored to specific target binding sites. Existing algorithms often focus primarily on ligand-target binding, characterized by binding affinity. Moreover, models trained solely on target-ligand distribution may fall short in addressing the broader objectives of drug discovery, such as the development of novel ligands with desired properties like drug-likeness, and synthesizability, underscoring the multifaceted nature of the drug design process. To overcome these challenges, we decouple the problem into molecular generation and property prediction. The latter synergistically guides the diffusion sampling process, facilitating guided diffusion and resulting in the creation of meaningful molecules with the desired properties. We call this guided molecular generation process as TAGMol. Through experiments on benchmark datasets, TAGMol demonstrates superior performance compared to state-of-the-art baselines, achieving a 22% improvement in average Vina Score and yielding favorable outcomes in essential auxiliary properties. This establishes TAGMol as a comprehensive framework for drug generation.

Given the task of positioning a ball-like object to a goal region beyond direct reach, humans can often throw, slide, or rebound objects against the wall to attain the goal. However, enabling robots to reason similarly is non-trivial. Existing methods for physical reasoning are data-hungry and struggle with complexity and uncertainty inherent in the real world. This paper presents PhyPlan, a novel physics-informed planning framework that combines physics-informed neural networks (PINNs) with modified Monte Carlo Tree Search (MCTS) to enable embodied agents to perform dynamic physical tasks. PhyPlan leverages PINNs to simulate and predict outcomes of actions in a fast and accurate manner and uses MCTS for planning. It dynamically determines whether to consult a PINN-based simulator (coarse but fast) or engage directly with the actual environment (fine but slow) to determine optimal policy. Given an unseen task, PhyPlan can infer the sequence of actions and learn the latent parameters, resulting in a generalizable approach that can rapidly learn to perform novel physical tasks. Evaluation with robots in simulated 3D environments demonstrates the ability of our approach to solve 3D-physical reasoning tasks involving the composition of dynamic skills. Quantitatively, PhyPlan excels in several aspects: (i) it achieves lower regret when learning novel tasks compared to the state-of-the-art, (ii) it expedites skill learning and enhances the speed of physical reasoning, (iii) it demonstrates higher data efficiency compared to a physics un-informed approach., Comment: arXiv admin note: substantial text overlap with arXiv:2402.15767

Intelligent Virtual Machine (VM) provisioning is central to cost and resource efficient computation in cloud computing environments. As bootstrapping VMs is time-consuming, a key challenge for latency-critical tasks is to predict future workload demands to provision VMs proactively. However, existing AI-based solutions tend to not holistically consider all crucial aspects such as provisioning overheads, heterogeneous VM costs and Quality of Service (QoS) of the cloud system. To address this, we propose a novel method, called CILP, that formulates the VM provisioning problem as two sub-problems of prediction and optimization, where the provisioning plan is optimized based on predicted workload demands. CILP leverages a neural network as a surrogate model to predict future workload demands with a co-simulated digital-twin of the infrastructure to compute QoS scores. We extend the neural network to also act as an imitation learner that dynamically decides the optimal VM provisioning plan. A transformer based neural model reduces training and inference overheads while our novel two-phase decision making loop facilitates in making informed provisioning decisions. Crucially, we address limitations of prior work by including resource utilization, deployment costs and provisioning overheads to inform the provisioning decisions in our imitation learning framework. Experiments with three public benchmarks demonstrate that CILP gives up to 22% higher resource utilization, 14% higher QoS scores and 44% lower execution costs compared to the current online and offline optimization based state-of-the-art methods., Comment: Accepted in IEEE Transactions on Network and Service Management

Efficient and accurate incident prediction in spatio-temporal systems is critical to minimize service downtime and optimize performance. This work aims to utilize historic data to predict and diagnose incidents using spatio-temporal forecasting. We consider the specific use case of road traffic systems where incidents take the form of anomalous events, such as accidents or broken-down vehicles. To tackle this, we develop a neural model, called RadNet, which forecasts system parameters such as average vehicle speeds for a future timestep. As such systems largely follow daily or weekly periodicity, we compare RadNet's predictions against historical averages to label incidents. Unlike prior work, RadNet infers spatial and temporal trends in both permutations, finally combining the dense representations before forecasting. This facilitates informed inference and more accurate incident detection. Experiments with two publicly available and a new road traffic dataset demonstrate that the proposed model gives up to 8% higher prediction F1 scores compared to the state-of-the-art methods., Comment: Accepted in IJCAI 2022 - Workshop on AI for Time Series Analysis

The existence of a plethora of language models makes the problem of selecting the best one for a custom task challenging. Most state-of-the-art methods leverage transformer-based models (e.g., BERT) or their variants. Training such models and exploring their hyperparameter space, however, is computationally expensive. Prior work proposes several neural architecture search (NAS) methods that employ performance predictors (e.g., surrogate models) to address this issue; however, analysis has been limited to homogeneous models that use fixed dimensionality throughout the network. This leads to sub-optimal architectures. To address this limitation, we propose a suite of heterogeneous and flexible models, namely FlexiBERT, that have varied encoder layers with a diverse set of possible operations and different hidden dimensions. For better-posed surrogate modeling in this expanded design space, we propose a new graph-similarity-based embedding scheme. We also propose a novel NAS policy, called BOSHNAS, that leverages this new scheme, Bayesian modeling, and second-order optimization, to quickly train and use a neural surrogate model to converge to the optimal architecture. A comprehensive set of experiments shows that the proposed policy, when applied to the FlexiBERT design space, pushes the performance frontier upwards compared to traditional models. FlexiBERT-Mini, one of our proposed models, has 3% fewer parameters than BERT-Mini and achieves 8.9% higher GLUE score. A FlexiBERT model with equivalent performance as the best homogeneous model achieves 2.6x smaller size. FlexiBERT-Large, another proposed model, achieves state-of-the-art results, outperforming the baseline models by at least 5.7% on the GLUE benchmark., Comment: Preprint. In review

In recent years, the deployment of large-scale Internet of Things (IoT) applications has given rise to edge federations that seamlessly interconnect and leverage resources from multiple edge service providers. The requirement of supporting both latency-sensitive and compute-intensive IoT tasks necessitates service resilience, especially for the broker nodes in typical broker-worker deployment designs. Existing fault-tolerance or resilience schemes often lack robustness and generalization capability in non-stationary workload settings. This is typically due to the expensive periodic fine-tuning of models required to adapt them in dynamic scenarios. To address this, we present a confidence aware resilience model, CAROL, that utilizes a memory-efficient generative neural network to predict the Quality of Service (QoS) for a future state and a confidence score for each prediction. Thus, whenever a broker fails, we quickly recover the system by executing a local-search over the broker-worker topology space and optimize future QoS. The confidence score enables us to keep track of the prediction performance and run parsimonious neural network fine-tuning to avoid excessive overheads, further improving the QoS of the system. Experiments on a Raspberry-Pi based edge testbed with IoT benchmark applications show that CAROL outperforms state-of-the-art resilience schemes by reducing the energy consumption, deadline violation rates and resilience overheads by up to 16, 17 and 36 percent, respectively., Comment: Accepted in DSN 2022

Efficient anomaly detection and diagnosis in multivariate time-series data is of great importance for modern industrial applications. However, building a system that is able to quickly and accurately pinpoint anomalous observations is a challenging problem. This is due to the lack of anomaly labels, high data volatility and the demands of ultra-low inference times in modern applications. Despite the recent developments of deep learning approaches for anomaly detection, only a few of them can address all of these challenges. In this paper, we propose TranAD, a deep transformer network based anomaly detection and diagnosis model which uses attention-based sequence encoders to swiftly perform inference with the knowledge of the broader temporal trends in the data. TranAD uses focus score-based self-conditioning to enable robust multi-modal feature extraction and adversarial training to gain stability. Additionally, model-agnostic meta learning (MAML) allows us to train the model using limited data. Extensive empirical studies on six publicly available datasets demonstrate that TranAD can outperform state-of-the-art baseline methods in detection and diagnosis performance with data and time-efficient training. Specifically, TranAD increases F1 scores by up to 17%, reducing training times by up to 99% compared to the baselines., Comment: Accepted in VLDB 2022

Recently, intelligent scheduling approaches using surrogate models have been proposed to efficiently allocate volatile tasks in heterogeneous fog environments. Advances like deterministic surrogate models, deep neural networks (DNN) and gradient-based optimization allow low energy consumption and response times to be reached. However, deterministic surrogate models, which estimate objective values for optimization, do not consider the uncertainties in the distribution of the Quality of Service (QoS) objective function that can lead to high Service Level Agreement (SLA) violation rates. Moreover, the brittle nature of DNN training and prevent such models from reaching minimal energy or response times. To overcome these difficulties, we present a novel scheduler: GOSH i.e. Gradient Based Optimization using Second Order derivatives and Heteroscedastic Deep Surrogate Models. GOSH uses a second-order gradient based optimization approach to obtain better QoS and reduce the number of iterations to converge to a scheduling decision, subsequently lowering the scheduling time. Instead of a vanilla DNN, GOSH uses a Natural Parameter Network to approximate objective scores. Further, a Lower Confidence Bound optimization approach allows GOSH to find an optimal trade-off between greedy minimization of the mean latency and uncertainty reduction by employing error-based exploration. Thus, GOSH and its co-simulation based extension GOSH*, can adapt quickly and reach better objective scores than baseline methods. We show that GOSH* reaches better objective scores than GOSH, but it is suitable only for high resource availability settings, whereas GOSH is apt for limited resource settings. Real system experiments for both GOSH and GOSH* show significant improvements against the state-of-the-art in terms of energy consumption, response time and SLA violations by up to 18, 27 and 82 percent, respectively., Comment: Accepted in IEEE Transactions on Parallel and Distributed Systems (Special Issue on PDC for AI), 2022

Building a fault-tolerant edge system that can quickly react to node overloads or failures is challenging due to the unreliability of edge devices and the strict service deadlines of modern applications. Moreover, unnecessary task migrations can stress the system network, giving rise to the need for a smart and parsimonious failure recovery scheme. Prior approaches often fail to adapt to highly volatile workloads or accurately detect and diagnose faults for optimal remediation. There is thus a need for a robust and proactive fault-tolerance mechanism to meet service level objectives. In this work, we propose PreGAN, a composite AI model using a Generative Adversarial Network (GAN) to predict preemptive migration decisions for proactive fault-tolerance in containerized edge deployments. PreGAN uses co-simulations in tandem with a GAN to learn a few-shot anomaly classifier and proactively predict migration decisions for reliable computing. Extensive experiments on a Raspberry-Pi based edge environment show that PreGAN can outperform state-of-the-art baseline methods in fault-detection, diagnosis and classification, thus achieving high quality of service. PreGAN accomplishes this by 5.1% more accurate fault detection, higher diagnosis scores and 23.8% lower overheads compared to the best method among the considered baselines., Comment: Accepted in Infocom 2022

The worldwide adoption of cloud data centers (CDCs) has given rise to the ubiquitous demand for hosting application services on the cloud. Further, contemporary data-intensive industries have seen a sharp upsurge in the resource requirements of modern applications. This has led to the provisioning of an increased number of cloud servers, giving rise to higher energy consumption and, consequently, sustainability concerns. Traditional heuristics and reinforcement learning based algorithms for energy-efficient cloud resource management address the scalability and adaptability related challenges to a limited extent. Existing work often fails to capture dependencies across thermal characteristics of hosts, resource consumption of tasks and the corresponding scheduling decisions. This leads to poor scalability and an increase in the compute resource requirements, particularly in environments with non-stationary resource demands. To address these limitations, we propose an artificial intelligence (AI) based holistic resource management technique for sustainable cloud computing called HUNTER. The proposed model formulates the goal of optimizing energy efficiency in data centers as a multi-objective scheduling problem, considering three important models: energy, thermal and cooling. HUNTER utilizes a Gated Graph Convolution Network as a surrogate model for approximating the Quality of Service (QoS) for a system state and generating optimal scheduling decisions. Experiments on simulated and physical cloud environments using the CloudSim toolkit and the COSCO framework show that HUNTER outperforms state-of-the-art baselines in terms of energy consumption, SLA violation, scheduling time, cost and temperature by up to 12, 35, 43, 54 and 3 percent respectively., Comment: Accepted in Elsevier Journal of Systems and Software, 2021

In standard generative deep learning models, such as autoencoders or GANs, the size of the parameter set is proportional to the complexity of the generated data distribution. A significant challenge is to deploy resource-hungry deep learning models in devices with limited memory to prevent system upgrade costs. To combat this, we propose a novel framework called generative optimization networks (GON) that is similar to GANs, but does not use a generator, significantly reducing its memory footprint. GONs use a single discriminator network and run optimization in the input space to generate new data samples, achieving an effective compromise between training time and memory consumption. GONs are most suited for data generation problems in limited memory settings. Here we illustrate their use for the problem of anomaly detection in memory-constrained edge devices arising from attacks or intrusion events. Specifically, we use a GON to calculate a reconstruction-based anomaly score for input time-series windows. Experiments on a Raspberry-Pi testbed with two existing and a new suite of datasets show that our framework gives up to 32% higher detection F1 scores and 58% lower memory consumption, with only 5% higher training overheads compared to the state-of-the-art., Comment: Accepted in NeurIPS 2021 - Workshop on ML for Systems

The ubiquitous adoption of Internet-of-Things (IoT) based applications has resulted in the emergence of the Fog computing paradigm, which allows seamlessly harnessing both mobile-edge and cloud resources. Efficient scheduling of application tasks in such environments is challenging due to constrained resource capabilities, mobility factors in IoT, resource heterogeneity, network hierarchy, and stochastic behaviors. xisting heuristics and Reinforcement Learning based approaches lack generalizability and quick adaptability, thus failing to tackle this problem optimally. They are also unable to utilize the temporal workload patterns and are suitable only for centralized setups. However, Asynchronous-Advantage-Actor-Critic (A3C) learning is known to quickly adapt to dynamic scenarios with less data and Residual Recurrent Neural Network (R2N2) to quickly update model parameters. Thus, we propose an A3C based real-time scheduler for stochastic Edge-Cloud environments allowing decentralized learning, concurrently across multiple agents. We use the R2N2 architecture to capture a large number of host and task parameters together with temporal patterns to provide efficient scheduling decisions. The proposed model is adaptive and able to tune different hyper-parameters based on the application requirements. We explicate our choice of hyper-parameters through sensitivity analysis. The experiments conducted on real-world data set show a significant improvement in terms of energy consumption, response time, Service-Level-Agreement and running cost by 14.4%, 7.74%, 31.9%, and 4.64%, respectively when compared to the state-of-the-art algorithms., Comment: Accepted in IEEE Transaction on Mobile Computing

Recently, the Edge Computing paradigm has gained significant popularity both in industry and academia. Researchers now increasingly target to improve performance and reduce energy consumption of such devices. Some recent efforts focus on using emerging RRAM technologies for improving energy efficiency, thanks to their no leakage property and high integration density. As the complexity and dynamism of applications supported by such devices escalate, it has become difficult to maintain ideal performance by static RRAM controllers. Machine Learning provides a promising solution for this, and hence, this work focuses on extending such controllers to allow dynamic parameter updates. In this work we propose an Adaptive RRAM Variability-Aware Controller, AVAC, which periodically updates Wait Buffer and batch sizes using on-the-fly learning models and gradient ascent. AVAC allows Edge devices to adapt to different applications and their stages, to improve computation performance and reduce energy consumption. Simulations demonstrate that the proposed model can provide up to 29% increase in performance and 19% decrease in energy, compared to static controllers, using traces of real-life healthcare applications on a Raspberry-Pi based Edge deployment., Comment: Accepted at 2020 IEEE International Symposium on Circuits and Systems (ISCAS)