MLSYSIM: First-Principles Infrastructure Modeling for Machine Learning Systems

Distributed machine learning (ML) is a key paradigm for today's large-scale artificial intelligence applications. As model inference arises as an important use case, faithful modeling of latency-sensitive collective communication has never been more important. Capturing the device architecture and modeling control and data paths at high fidelity is therefore a necessity today. Having a common, detailed representation for distributed ML infrastructure is also crucial. We revisit the promising open-source, community-driven simulator: ASTRA-sim. In this work, we identify limitations of the current ASTRA-sim simulator and augment it with new features. To this end, we enable fine-grained, high-fidelity simulation with a standardized infrastructure representation, opening new design space exploration opportunities. We propose the simulation at cache-line-sized load-store granularity, with a detailed graphics processing unit (GPU) execution model, to balance simulation scalability and fidelity. We also introduce InfraGraph, a standardized representation to capture distributed ML network infrastructure in detail. Using the updated ASTRA-sim 3.0 simulator, we showcase interesting design space explorations for designing optimized collective algorithms, network requirements, and GPU architectures.

The rapid scaling of Large Language Models (LLMs) has significantly increased computational cost, energy consumption, and inference latency, making accurate estimation essential for sustainable artificial intelligence deployment and hardware-aware design. In this work, we introduce Hybrid Modeling for Energy and Latency of LLMs (HYMELL), a hybrid three-level framework for estimating LLM inference latency and energy by combining analytical modeling with machine learning (ML). HYMELL models LLM execution through a three-level hierarchy: analytical estimation of primitive operations, ML prediction of higher-level components, and an end-to-end model that captures system-level overheads across both prefill and decode phases. The framework supports diverse architectures, including dense and mixture-of-experts (MoE) feed-forward networks (FFNs), as well as multi-head attention (MHA) and grouped-query attention (GQA) mechanisms. Evaluated on an NVIDIA H100 graphics processing unit (GPU), HYMELL achieves high predictive accuracy; notably, for LLaMA 3 8B, it attains less than 5% error for both prefill and decode phases. By predicting execution costs directly from architectural parameters, it enables fast, hardware-free design space exploration and energy-efficient optimization.

Large language models are undergoing a transition from model technology to system technology. Engineering challenges like cache reuse, context capacity, agent scheduling, and permission control resemble classical computer systems problems. This raises a question: if we treat the LLM as a CPU, KV cache as processor cache, context window as main memory, and agent framework as an operating system, can decades of computer architecture wisdom guide next generation model native systems? This paper pursues this analogy as a visionary survey. We map computer architecture concepts onto the emerging model native stack, survey literature across LLM as OS, memory management, agent frameworks, tool protocols, multi agent coordination, cognitive architectures, and safety governance, finding that each addresses a different layer without a unifying model. We propose the Intelligent Computing Architecture (ICA): six functional layers with interface contracts and design axioms. We resolve the tension over whether the LLM resembles a CPU or OS via a dual plane architecture a probabilistic execution plane (what can be computed) and a deterministic control plane (what should be computed), with every layer passing through as a graded crossover. We propose three Amdahl style design heuristics Semantic Locality, Context Budget, and Agent Speedup as organizing back of envelope models, illustrate their parameter ranges with published data, and identify predictive validation as the principal open task. We articulate analogy boundaries, note differences between silicon and model era architectures, and propose a research roadmap. This is a conceptual and survey contribution with no new experimental results.