arXiv subjects

Venkatram Vishwanath

Publications and source records attributed to Venkatram Vishwanath.

At least 19 recordsLinked to original sources

arXiv2026

Object Model Analysis of a Supercomputer with Digital Twin

Operators and developers need a mental model of both the structure and the live behavior of a large supercomputer, but its physical layout, logical organization, and streams of per-node telemetry are difficult to relate to one another, making it hard to trace a metric or event back to a specific hardware component. We present DAT, an interactive three-dimensional digital analytics twin of a compute cluster built in a real-time game engine, Unreal Engine. DAT expands a compact, parametric description of a supercomputer, a reusable Digital Twin Prototype (DTP), into a navigable Digital Twin Instance (DTI) that mirrors its physical containment hierarchy of racks, chassis, blades, and network links, encoding each node's role and health in its appearance, while a lightweight event-driven simulator animates job and hardware activity over a virtual clock. Our current implementation adds a two-path node-selection mechanism, unifying direct 3D pointing with command-shell queries, that opens an in-world visual-analytics panel beside any selected component showing summary statistics and live, time-varying metrics. We describe this architecture, report qualitative behavior from the working prototype, and outline the path toward driving the panels with recorded telemetry and in-situ anomaly detection.

cs.DC↗

arXiv2026

Super-Resolution Initialization of High-Fidelity CFD Simulations for Pebble-Bed Reactors

High-order CFD simulations provide detailed resolution of the heterogeneous interstitial flow in pebble-bed reactors, but their computational cost is high, especially during the initial flow-development period required to reach statistically stationary conditions. This work investigates the use of a Super-Resolution Graph Neural Network (SR-GNN) to improve the initialization of high-order NekRS simulations. Lower-order P = 2 velocity fields are used as inputs to reconstruct higher-order representations, which are then used as initial conditions for P = 7 restart simulations. The approach is evaluated using a 146-pebble bed at Re = 1000, Re = 2500, and Re = 5000, with pressure-drop convergence used as the main figure of merit. The SR-GNN models were trained using paired low- and high-order snapshots and were first evaluated through qualitative inference comparisons. High-order restart simulations showed that, for Re = 1000 and Re = 2500, the SR-GNN initialized cases produced pressure-drop histories similar to direct restarts from true P = 2 fields. For Re = 5000, however, the super-resolved field restart approached the statistically stationary P = 7 pressure-drop range faster than both the direct P = 2 restart and the reference P = 7 simulation initialized from a uniform velocity field. The trained Re = 5000 model was also applied to a larger 1568-pebble bed, demonstrating qualitative applicability of the workflow to a significantly larger packed-bed geometry. These results indicate that SR-GNN-based initialization is a promising strategy for reducing high-order flow-development cost, while also motivating further work on broader Reynolds-number and geometry generalization.

physics.flu-dyn↗

arXiv2026

FABRICA: Agentic CUDA-to-CSL Translation and Optimization for Wafer-Scale Systems

Porting GPU kernels across architectures requires architectural remapping, not syntax substitution. CUDA encodes decomposition, locality, and synchronization through threads, blocks, and memory accesses; the Cerebras Software Language (CSL) requires explicit placement, distributed SRAM, fabric communication, event-driven tasks, and host/device contracts. We present FABRICA-Bench, 49 paired CUDA-to-CSL tasks, and FABRICA, an agentic framework combining target knowledge, execution, failure-directed repair, and correctness-gated optimization. On a fixed 28-task Level~1--3 core comparison with Claude Opus 4.8, FABRICA raises success from 6/28 to 26/28; 22 successful programs match or beat their CSL references. Across the 49-task coverage evaluation, 38 tasks produce a correct program; the final three tasks are evaluated over three seeds and pass 8/9 runs. For 27 generated/reference pairs with device-internal timing, geometric-mean speedup is 3.75$\times$ on the SDK simulator and 3.47$\times$ on WSE-3 hardware. With the executable workflow fixed, Claude Opus~4.8 passes 26/28 core tasks while the best open-weight model passes 2/28; retrieved Cerebras knowledge separately raises success from 1/15 to 7/15 on a Level~1--3 panel. These results identify base-model capability, target knowledge, execution feedback, and same-target measurement as central to cross-architecture kernel generation.

cs.CE↗

arXiv2026

LLMs Can Predict Failure Risk, But Struggle to Predict Which Collaboration Protocol Pays Off: Cost-Aware Protocol Routing Across Reasoning Tasks

Multi-agent large language model (LLM) systems can improve reasoning by spending more computation, but deployment requires deciding when extra collaboration is worth its cost. We isolate this decision by running every problem under four protocols while holding the solver fixed within each setting: direct solving (Baseline), iterative self-correction (Single), planner-executor-reviewer collaboration (PER), and multi-agent deliberation (Broadcast). The primary benchmark comprises 4,181 competition-level math problems; paired robustness checks cover four benchmarks spanning competition math, biology, and broader science with two solver families. Across fixed policies, trained routers, and frozen LLM routers, conservative policies under-escalate, whereas higher-solve frozen routers often over-escalate. A post-answer, pre-collaboration gpt-oss-120b probe ranks Baseline failures with 0.8847 AUROC (4,151 parseable cases; 95% CI [0.8732, 0.8955]). The same score remains informative for predicting whether any collaboration helps (0.7683 AUPRC), but is much weaker for identifying PER- or Broadcast-specific value (0.1674 and 0.1041 AUPRC). Separately, the pre-answer self-confidence gate reaches 78.0% solve at 45K tokens, compared with 73.8% at 71.3K for a frozen gpt-oss-120b router and 92.4% for a retrospective fixed-order oracle. Across 10 paired model-condition settings, the oracle adds 23.2-58.3 points of retrospective coverage over Baseline, but protocol profiles vary by task. In the six settings with held-out router evaluations, oracle gaps remain 18.5-28.9 points. Confidence can therefore support initial escalation, while protocol-specific cost-aware routing remains unresolved.

cs.AI↗

arXiv2026

HLSmith: An Expert-Guided Agentic Framework for C/C++-to-HLS Translation

Application-specific FPGA accelerators offer substantial performance and energy-efficiency gains across many application domains, but developing them is costly, often requiring months of specialized effort. Even with high-level synthesis (HLS), designers still need extensive hardware expertise to build high-performance accelerators. Although large language models (LLMs) have demonstrated strong software-generation capabilities, even frontier models lack the hardware intuition and procedural knowledge needed to reliably translate baseline C/C++ programs into high-performance HLS designs: they struggle to identify effective architectures, follow the optimization processes used by HLS experts, and apply hardware transformations consistently across diverse kernels. We present HLSmith, an expert-guided framework for translating C/C++ programs into optimized HLS accelerators. HLSmith combines three components: an HLS optimization expertise library that encodes guarded transformation recipes, their applicability and prerequisite conditions, and unsafe cases to avoid; a staged, feedback-driven orchestration flow modeled on expert HLS development practice that guides agents through synthesis, bottleneck analysis, and optimization; and a tool-grounded model-adaptation pipeline that converts optimization trajectories from commercial frontier models into training data for fine-tuning open-weight LLMs. We evaluate HLSmith on PolyBench against ChatHLS, a leading prior agent-orchestration framework for HLS accelerator development. HLSmith achieves a geometric mean speedup of 4.24x over ChatHLS while producing functionally correct designs, in both software and RTL simulation, for every benchmark, compared with ChatHLS's 57% valid-design rate. It further reaches speedups of up to 252x and 138x with commercial frontier models and open-weight models, respectively.

cs.AR↗

arXiv2026

A Scalable Pattern Mining Workflow for Interpretable Machine Log Analysis in High-Performance Computing Environments

Modern supercomputers housed in High Performance Computing (HPC) environments generate massive volumes of log data daily, revealing intricate information and performance metrics about these complex systems. The sheer size and heterogeneous nature of HPC logs, especially text data, pose significant challenges for traditional analytical techniques. Consequently, more complex workflows are necessary for pattern extraction when analyzing these logs, enabling the discovery of underlying patterns and anomalies that may indicate system faults and help predict future failures and inefficiencies. Our log analysis workflow investigates a combination of advanced pattern-matching and mining techniques applied to HPC log analysis. By systematically identifying frequent log patterns and pattern sequences in log messages and storing them in a finite-state automaton, such as the Aho-Corasick automaton, our workflow enables automated detection of frequent errors and fault events. To extract these patterns and sequences, we leverage information about system hierarchy and message priority. We then correlate and cluster the identified error sequences with job logs, revealing groups of applications with similar or dissimilar error signatures. This approach yields insights that inform improvements and guide real-time monitoring efforts. Our research establishes that pattern mining is vital for unlocking the full potential of log data by enabling real-time analysis and contributing to more resilient, scalable HPC systems. We demonstrate the effectiveness of our approach through summary statistics and a case study on an exascale-class system supercomputer.

cs.DC↗

arXiv2026

Precise but Uncoupled: Reviewer Precision Does Not Guarantee Critique Uptake in Multi-Agent Math Reasoning

Many math- and science-oriented agent systems use hierarchical designs with specialized reviewer roles, assuming that a dedicated review stage should help turn wrong candidates into correct ones. We test this assumption on 4,181 verifier-grounded Omni-MATH problems using matched gpt-oss-120b actors. Collaboration adds little on the easiest tiers, but from tier 4 onward the gains open sharply; in this harder regime, broadcast-style peer discussion reaches higher final accuracy than a planner-executor-reviewer pipeline (PER). We ask whether this gap is explained by reviewer quality or by whether critique changes the next answer the protocol carries forward. It is not explained by reviewer precision alone: PER's reviewer is more precise than broadcast's (0.861 vs. 0.644), yet evaluator-verified useful critique is much less likely to change the next candidate and produces lower reviewer-guided repair. These results show that reviewer detection quality and critique uptake are empirically separable. Within matched PER interventions, forcing explicit acknowledgment lowers final accuracy, while embedding reviewer guidance directly in the solver's working context partially improves follow-through without closing the gap. Overall, reviewer-centric evaluation can overstate system quality: a protocol may spot errors well yet still fail to solve more problems if it does not act on those critiques.

cs.AI↗

arXiv2026

Prefill/Decode-Aware Evaluation of LLM Inference on Emerging AI Accelerators

As large language models (LLMs) are increasingly deployed in latency- and cost-sensitive settings, inference efficiency has become a central systems challenge. While GPUs dominate current deployments, a growing number of AI accelerators claim advantages for LLM inference, yet it remains unclear under which conditions such accelerators outperform GPUs in practice. Recent inference systems decompose execution into Prefill and Decode phases, which exhibit distinct computational characteristics and latency metrics, commonly captured by time to first token (TTFT) and time per output token (TPOT). This paper presents a phase-aware evaluation of LLM inference performance across GPUs and emerging AI accelerators using a common model, Llama2-7B. By separately measuring Prefill and Decode performance, we reveal that accelerator advantages differ by phase and metric. Our results show that GPUs consistently excel in the compute-intensive Prefill phase, while GroqRack achieves significantly lower TPOT during Decode (batching not currently supported). However, GPUs regain an advantage in Decode throughput as batch size increases. These findings demonstrate that each platform exhibits distinct phase-dependent strengths. We further analyze heterogeneous Prefill/Decode disaggregation across different accelerator platforms, identifying performance gains and the workload and network conditions under which such gains are realized.

cs.AR↗

arXiv2026

Probabilistic Attribution For Large Language Models

The generative nature of Large Language Models (LLMs) is reflected in the conditional probabilities they compute to sample each response token given the previous tokens. These probabilities encode the distributional structure that the model learns in training and exploits in inference. In this work, we use these probabilities to situate LLMs within the mathematical theory of stochastic processes. We use this framework to design a model-agnostic probabilistic token attribution measure, using Bayes rule to invert the next-token log-probabilities so as to capture the models internal representation of the distribution over token sequences. The representation is independent of the models computational structure. This representation yields the conditional probability of the response given the prompt, and of the response given the prompt with a token marginalized away. Our attribution score is the log of the ratio of these probabilities. We further compute the entropies of a single prompts token distributions, conditioned on the remaining context. The interplay between entropy and attribution score sheds light on LLM behavior. We evaluate 8 models across 7 prompts and investigate anomalies, token sensitivity, response stability, model stability, and training convergence, thereby improving interpretability and guiding users to focus on uncertain or unstable parts of the generation.

cs.CL↗

arXiv2026

Foundation Models for Discovery and Exploration in Chemical Space

Accurate prediction of atomistic, thermodynamic, and kinetic properties from molecular structures underpins materials innovation. Existing computational and experimental approaches lack the scalability required to navigate chemical space efficiently. Scientific foundation models trained on large unlabelled datasets offer a path towards navigating chemical space across application domains. Here, we develop MIST, a family of molecular foundation models with up to an order of magnitude more parameters and data than prior works. Trained using a novel tokenizer, Smirk, which comprehensively captures nuclear, electronic, and geometric information, MIST learns a diverse range of molecules. MIST models have been fine-tuned to predict more than 400 structure-property relationships and have been shown to match or exceed state-of-the-art performance across diverse benchmarks, from physiology to electrochemistry. We demonstrate the ability of these models to solve real-world problems across chemical space from multiobjective electrolyte solvent screening to stereochemical reasoning for organometallics and mixture property prediction. The clearest demonstration of a foundation model is its ability to solve problems that were neither explicit targets of training nor central to the intentions of its developers. We identify olfactory perception mapping as such a problem, and show that MIST accurately predicted scent profiles and learned a hierarchical representation of olfactory space consistent with hyperbolic geometry. We formulated hyperparameter aware Bayesian neural scaling laws which eliminate the need for hyperparameter sweeps at every scale, making training large compute-optimal models feasible on a limited compute budget. The methods and findings presented here represent a significant step towards accelerating materials discovery, design, and optimization using foundation models.

physics.chem-ph↗

arXiv2026

Scalable Agentic Reasoning for Designing Biologics Targeting Intrinsically Disordered Proteins

Intrinsically disordered proteins (IDPs) represent crucial therapeutic targets due to their significant role in disease -- approximately 80\% of cancer-related proteins contain long disordered regions -- but their lack of stable secondary/tertiary structures makes them "undruggable". While recent computational advances, such as diffusion models, can design high-affinity IDP binders, translating these to practical drug discovery requires autonomous systems capable of reasoning across complex conformational ensembles and orchestrating diverse computational tools at scale.To address this challenge, we designed and implemented StructBioReasoner, a scalable multi-agent system for designing biologics that can be used to target IDPs. StructBioReasoner employs a novel tournament-based reasoning framework where specialized agents compete to generate and refine therapeutic hypotheses, naturally distributing computational load for efficient exploration of the vast design space. Agents integrate domain knowledge with access to literature synthesis, AI-structure prediction, molecular simulations, and stability analysis, coordinating their execution on HPC infrastructure via an extensible federated agentic middleware, Academy. We benchmark StructBioReasoner across Der f 21 and NMNAT-2 and demonstrate that over 50\% of 787 designed and validated candidates for Der f 21 outperformed the human-designed reference binders from literature, in terms of improved binding free energy. For the more challenging NMNAT-2 protein, we identified three binding modes from 97,066 binders, including the well-studied NMNAT2:p53 interface. Thus, StructBioReasoner lays the groundwork for agentic reasoning systems for IDP therapeutic discovery on Exascale platforms.

q-bio.QM↗

arXiv2026

Understanding Large-Scale HPC System Behavior Through Cluster-Based Visual Analytics

In high-performance computing (HPC) environments, system monitoring data is often unlabeled and high-dimensional, making it difficult to reliably detect and understand anomalous computing nodes. The growing scale and dimensionality of the collected datasets present significant challenges for analysis and visualization tasks. We present a scalable, interactive visual analytics system to support exploration, explanation, and comparison of compute node behaviors in HPC systems. Our approach integrates an analysis workflow combining two-phase dimensionality reduction with contrastive learning and multi-resolution dynamic mode decomposition to capture inter- and intra-cluster variations. These analyses are embedded in an interactive interface that enables users to explore clusters, compare temporal patterns, and iteratively refine hypotheses through customizable visual encodings and baselines. By integrating metrics such as CPU utilization and memory activity, the system offers a holistic view of large-scale system behavior. We demonstrate the utility of our tool through two case studies. In both cases, our system automatically identified meaningful node clusters and revealed subtle behavioral differences within and across node groups. Expert feedback confirmed the effectiveness of our tool in enhancing anomalous behavior detection and interpretation. Our work advances scalable visual analysis for HPC monitoring and has broader implications for cloud, edge computing, and distributed infrastructures where interpretability and behavior analysis are critical to operational efficiency.

cs.DC↗

arXiv2026

Multi-Agent Orchestration for High-Throughput Materials Screening on a Leadership-Class System

The integration of Artificial Intelligence (AI) with High-Performance Computing (HPC) is transforming scientific workflows from human-directed pipelines into adaptive systems capable of autonomous decision-making. Large language models (LLMs) play a critical role in autonomous workflows; however, deploying LLM-based agents at scale remains a significant challenge. Single-agent architectures and sequential tool calls often become serialization bottlenecks when executing large-scale simulation campaigns, failing to utilize the massive parallelism of exascale resources. To address this, we present a scalable, hierarchical multi-agent framework for orchestrating high-throughput screening campaigns. Our planner-executor architecture employs a central planning agent to dynamically partition workloads and assign subtasks to a swarm of parallel executor agents. All executor agents interface with a shared Model Context Protocol (MCP) server that orchestrates tasks via the Parsl workflow engine. To demonstrate this framework, we employed the open-weight gpt-oss-120b model to orchestrate a high-throughput screening of the Computation-Ready Experimental (CoRE) Metal-Organic Framework (MOF) database for atmospheric water harvesting. The results demonstrate that the proposed agentic framework enables efficient and scalable execution on the Aurora supercomputer, with low orchestration overhead and high task completion rates. This work establishes a flexible paradigm for LLM-driven scientific automation on HPC systems, with broad applicability to materials discovery and beyond.

cs.AI↗

arXiv2026

PreLoRA: Hybrid Pre-training of Vision Transformers with Full Training and Low-Rank Adapters

Training large models ranging from millions to billions of parameters is highly resource-intensive, requiring significant time, compute, and memory. It is observed that most of the learning (higher change in weights) takes place in the earlier stage of the training loop. As training progresses, these changes stabilize, suggesting that the resulting updates may be amenable to approximation using low intrinsic-rank matrices. Therefore, we propose an approach to identify such states of partial convergence and dynamically switch from full parameter training to Low Rank Adaptation (LoRA) on the ViT-Large model. We introduce a flexible approach that leverages user-defined hyperparameters to determine the switching point and assign a rank specific to each module layer based on its level of convergence. Experimental results show that this approach preserves model accuracy while reducing the number of trainable parameters to 10% of its original size, resulting in a 3x improvement in throughput, and a 1.5x reduction in average training time per epoch while also reducing GPU memory consumption by 20%.

cs.LG↗

arXiv2026

Swimba: Switch Mamba Model Scales State Space Models

Mixture-of-experts (MoE) is a common approach for increasing parameter capacity, but applying MoE to state space model (SSM) token mixers can multiply the cost of the recurrent state update. We study how to introduce expert specialization into selective SSMs while preserving computational efficiency. We show that MoE--SSM can refer to two designs: (1) MoE over separated SSMs, which maintains multiple state trajectories and thus scales compute with the number of experts; and (2) MoE-parameterized SSM, which mixes experts in parameter space, maintains a single state trajectory, and evaluates the recurrence once. Our method, Switch Mamba (Swimba), follows the second design by routing over expert-produced SSM streams. Theoretically, we establish well-definedness and stability for MoE-parameterized SSMs and characterize the relationship between the two designs. Empirically, we evaluate Swimba on standard benchmark tasks and measure real-time throughput and latency. Under matched FLOPs, Swimba achieves slightly better average performance than the baseline, with a small slowdown in real-time latency and throughput. Overall, these results suggest that parameter-space MoE can increase SSM capacity while keeping the dominant recurrence cost fixed.

cs.LG↗

arXiv2026

Extending $μ$P: Spectral Conditions for Feature Learning Across Optimizers

Several variations of adaptive first-order and second-order optimization methods have been proposed to accelerate and scale the training of large language models. The performance of these optimization routines is highly sensitive to the choice of hyperparameters (HPs), which are computationally expensive to tune for large-scale models. Maximal update parameterization $(μ$P$)$ is a set of scaling rules which aims to make the optimal HPs independent of the model size, thereby allowing the HPs tuned on a smaller (computationally cheaper) model to be transferred to train a larger, target model. Despite promising results for SGD and Adam, deriving $μ$P for other optimizers is challenging because the underlying tensor programming approach is difficult to grasp. Building on recent work that introduced spectral conditions as an alternative to tensor programs, we propose a novel framework to derive $μ$P for a broader class of optimizers, including AdamW, ADOPT, LAMB, Sophia, Shampoo and Muon. We implement our $μ$P derivations on multiple benchmark models and demonstrate zero-shot learning rate transfer across increasing model width for the above optimizers. Further, we provide empirical insights into depth-scaling parameterization for these optimizers.

cs.LG↗

arXiv2025

Sketch-Augmented Features Improve Learning Long-Range Dependencies in Graph Neural Networks

Graph Neural Networks learn on graph-structured data by iteratively aggregating local neighborhood information. While this local message passing paradigm imparts a powerful inductive bias and exploits graph sparsity, it also yields three key challenges: (i) oversquashing of long-range information, (ii) oversmoothing of node representations, and (iii) limited expressive power. In this work we inject randomized global embeddings of node features, which we term \textit{Sketched Random Features}, into standard GNNs, enabling them to efficiently capture long-range dependencies. The embeddings are unique, distance-sensitive, and topology-agnostic -- properties which we analytically and empirically show alleviate the aforementioned limitations when injected into GNNs. Experimental results on real-world graph learning tasks confirm that this strategy consistently improves performance over baseline GNNs, offering both a standalone solution and a complementary enhancement to existing techniques such as graph positional encodings. Our source code is available at \href{https://github.com/ryienh/sketched-random-features}{https://github.com/ryienh/sketched-random-features}.

cs.LG↗

arXiv2025

FIRST: Federated Inference Resource Scheduling Toolkit for Scientific AI Model Access

We present the Federated Inference Resource Scheduling Toolkit (FIRST), a framework enabling Inference-as-a-Service across distributed High-Performance Computing (HPC) clusters. FIRST provides cloud-like access to diverse AI models, like Large Language Models (LLMs), on existing HPC infrastructure. Leveraging Globus Auth and Globus Compute, the system allows researchers to run parallel inference workloads via an OpenAI-compliant API on private, secure environments. This cluster-agnostic API allows requests to be distributed across federated clusters, targeting numerous hosted models. FIRST supports multiple inference backends (e.g., vLLM), auto-scales resources, maintains "hot" nodes for low-latency execution, and offers both high-throughput batch and interactive modes. The framework addresses the growing demand for private, secure, and scalable AI inference in scientific workflows, allowing researchers to generate billions of tokens daily on-premises without relying on commercial cloud infrastructure.

cs.DC↗