We introduce ToPolyAgent, a multi-agent AI framework for performing coarse-grained molecular dynamics (MD) simulations of topological polymers through natural language instructions. By integrating large language models (LLMs) with domain-specific computational tools, ToPolyAgent supports both interactive and autonomous simulation workflows across diverse polymer architectures, including linear, ring, brush, and star polymers, as well as dendrimers. The system consists of four LLM-powered agents: a Config Agent for generating initial polymer-solvent configurations, a Simulation Agent for executing LAMMPS-based MD simulations and conformational analyses, a Report Agent for compiling markdown reports, and a Workflow Agent for streamlined autonomous operations. Interactive mode incorporates user feedback loops for iterative refinements, while autonomous mode enables end-to-end task execution from detailed prompts. We demonstrate ToPolyAgent's versatility through case studies involving diverse polymer architectures under varying solvent condition, thermostats, and simulation lengths. Furthermore, we highlight its potential as a research assistant by directing it to investigate the effect of interaction parameters on the linear polymer conformation, and the influence of grafting density on the persistence length of the brush polymer. By coupling natural language interfaces with rigorous simulation tools, ToPolyAgent lowers barriers to complex computational workflows and advances AI-driven materials discovery in polymer science. It lays the foundation for autonomous and extensible multi-agent scientific research ecosystems.

Large Language Model (LLM) services often face challenges in achieving low inference latency and meeting Service Level Objectives (SLOs) under dynamic request patterns. Speculative decoding, which exploits lightweight models for drafting and LLMs for verification, has emerged as a compelling technique to accelerate LLM inference. However, existing speculative decoding solutions often fail to adapt to varying workloads and system environments, resulting in performance variability and SLO violations. In this paper, we introduce SpecServe, an efficient LLM inference system that dynamically adjusts speculative strategies according to real-time request loads and system configurations. SpecServe proposes a theoretical model to understand and predict the efficiency of speculative decoding across diverse scenarios. Additionally, it implements intelligent drafting and verification algorithms to guarantee optimal performance while achieving high SLO attainment. Experimental results on real-world LLM traces demonstrate that SpecServe consistently meets SLOs and achieves substantial performance improvements, yielding 1.14$\times$-14.3$\times$ speedups over state-of-the-art speculative inference systems.

Ensuring Service Level Objectives (SLOs) in large-scale architectures, such as Distributed Computing Continuum Systems (DCCS), is challenging due to their heterogeneous nature and varying service requirements across different devices and applications. Additionally, unpredictable workloads and resource limitations lead to fluctuating performance and violated SLOs. To improve SLO compliance in DCCS, one possibility is to apply machine learning; however, the design choices are often left to the developer. To that extent, we provide a benchmark of Active Inference -- an emerging method from neuroscience -- against three established reinforcement learning algorithms (Deep Q-Network, Advantage Actor-Critic, and Proximal Policy Optimization). We consider a realistic DCCS use case: an edge device running a video conferencing application alongside a WebSocket server streaming videos. Using one of the respective algorithms, we continuously monitor key performance metrics, such as latency and bandwidth usage, to dynamically adjust parameters -- including the number of streams, frame rate, and resolution -- to optimize service quality and user experience. To test algorithms' adaptability to constant system changes, we simulate dynamically changing SLOs and both instant and gradual data-shift scenarios, such as network bandwidth limitations and fluctuating device thermal states. Although the evaluated algorithms all showed advantages and limitations, our findings demonstrate that Active Inference is a promising approach for ensuring SLO compliance in DCCS, offering lower memory usage, stable CPU utilization, and fast convergence.

Learning the distribution of the wireless channel within a specific environment of interest is essential to exploit the full potential of machine learning (ML) for wireless communications and radar applications. Generative modeling offers a promising framework to address this problem. However, existing approaches pose unresolved challenges, including the need for high-quality training data, limited generalizability, and a lack of physical interpretability. To address these issues, we propose a model that combines the physics-related compressibility of wireless channels with sparse Bayesian generative modeling (SBGM) to learn the distribution of the underlying physical channel parameters. By leveraging the sparsity-inducing characteristics of SBGM, our method can learn from compressed observations received by an access point (AP) during default online operation. Moreover, it is physically interpretable and generalizes to arbitrary system configurations without requiring retraining.

The problem of learning parallel computer performance is investigated in the context of multicore processors. Given a fixed workload, the effect of varying system configuration on performance is sought. Conventionally, the performance speedup due to a single resource enhancement is formulated using Amdahl's law. However, in case of multiple configurable resources the conventional formulation results in several disconnected speedup equations that cannot be combined together to determine the overall speedup. To solve this problem, we propose to (1) extend Amdahl's law to accommodate multiple configurable resources into the overall speedup equation, and (2) transform the speedup equation into a multivariable regression problem suitable for machine learning. Using experimental data from fifty-eight tests spanning two benchmarks (SPECCPU 2017 and PCMark 10) and four hardware platforms (Intel Xeon 8180M, AMD EPYC 7702P, Intel CoffeeLake 8700K, and AMD Ryzen 3900X), analytical models are developed and cross-validated. Findings indicate that in most cases, the models result in an average cross-validated accuracy higher than 95%, thereby validating the proposed extension of Amdahl's law. The proposed methodology enables rapid generation of multivariable analytical models to support future industrial development, optimization, and simulation needs.

How many times it happens that after developing a great Machine Learning model, we hear'Good Job', which is first followed by hurdles to deploy then ultimately leaving it as a'showcase model'. How many times we get Business Approval to pilot a model, but we face constraints related to systems or data which leaves us wanting. With current upsurge of Machine learning and new computing technologies, business are demanding deployments of analytics solutions rather than just focusing on showcase models. To bridge the gap, we can follow few easy steps during formulation of our machine learning model and take massive step forward for deploying the solutions. The whole journey of Analytics starts with defining what we are planning to achieve.

Shorter product life cycles and increasing individualization of production leads to an increased reconfiguration demand in the domain of industrial automation systems, which will be dominated by cyber-physical production systems in the future. In constantly changing systems, however, not all configuration alternatives of the almost infinite state space are fully understood. Thus, certain configurations can lead to process instability, a reduction in quality or machine failures. Therefore, this paper presents an approach that enhances an intelligent Digital Twin with a self-organized reconfiguration management based on adaptive process models in order to find optimized configurations more comprehensively.

Heterogeneous computing systems provide high performance and energy efficiency. However, to optimally utilize such systems, solutions that distribute the work across host CPUs and accelerating devices are needed. In this paper, we present a performance and energy aware approach that combines AI planning heuristics for parameter space exploration with a machine learning model for performance and energy evaluation to determine a near-optimal system configuration. For data-parallel applications our approach determines a near-optimal host-device distribution of work, number of processing units required and the corresponding scheduling strategy. We evaluate our approach for various heterogeneous systems accelerated with GPU or the Intel Xeon Phi. The experimental results demonstrate that our approach finds a near-optimal system configuration by evaluating only about 7% of reasonable configurations. Furthermore, the performance per Joule estimation of system configurations using our machine learning model is more than 1000x faster compared to the system evaluation by program execution.

Massive MIMO communication systems have a huge potential both in terms of data rate and energy efficiency, although channel estimation becomes challenging for a large number antennas. Using a physical model allows to ease the problem by injecting a priori information based on the physics of propagation. However, such a model rests on simplifying assumptions and requires to know precisely the configuration of the system, which is unrealistic in practice. In this letter, we propose to perform online learning for channel estimation in a massive MIMO context, adding flexibility to physical channel models by unfolding a channel estimation algorithm (matching pursuit) as a neural network. This leads to a computationally efficient neural network structure that can be trained online when initialized with an imperfect model. The method allows a base station to automatically correct its channel estimation algorithm based on incoming data, without the need for a separate offline training phase. It is applied to realistic millimeter wave channels and shows great performance, achieving a channel estimation error almost as low as one would get with a perfectly calibrated system.

The existence of a security vulnerability in a system does not necessarily mean that it can be exploited. In this research, we introduce Autosploit -- an automated framework for evaluating the exploitability of vulnerabilities. Given a vulnerable environment and relevant exploits, Autosploit will automatically test the exploits on different configurations of the environment in order to identify the specific properties necessary for successful exploitation of the existing vulnerabilities. Since testing all possible system configurations is infeasible, we introduce an efficient approach for testing and searching through all possible configurations of the environment. The efficient testing process implemented by Autosploit is based on two algorithms: generalized binary splitting and Barinel, which are used for noiseless and noisy environments respectively. We implemented the proposed framework and evaluated it using real vulnerabilities. The results show that Autosploit is able to automatically identify the system properties that affect the ability to exploit a vulnerability in both noiseless and noisy environments. These important results can be utilized for more accurate and effective risk assessment.