VALG: An Agentic System for ML Theory Research

Machine learning theory studies learning procedures through mathematical setups in which the data model, training protocol, oracle access, loss, metric, and randomness define the phenomenon that a theorem is meant to explain. Solving an open problem therefore requires the problem formulation, theorem target, and proof mechanism to be developed in concert. Researchers formulate hypotheses, test them through preliminary theoretical or empirical analysis, and refine both assumptions and proofs. We investigate whether this process can be organized as an autonomous agentic workflow for ML theory research. We develop VALG, an agentic system that combines multi-level Verification, Adaptive formulation of Learning-theory problems, and Graph-structured proof development. Within each source-relative theorem branch, VALG maintains a fixed mathematical specification, checks the theorem-level composition of a typed proof-dependency graph, and constructs and reviews local proofs in dependency order. When a proof attempt fails, VALG identifies whether the obstruction lies in a derivation, the proof structure, or the theorem formulation and routes the next attempt accordingly. Formulation-level obstructions initiate an explicitly related variant or relaxation, preserving the mathematical relation between the resulting theorem and the source problem. We evaluate VALG on nine subproblems from five COLT 2026 open problems. Two runs produce internally finalized theorem candidates that match the scope of their source briefs; the remaining seven yield restricted-method results, special cases, or conditional theorems. These case studies show how VALG keeps source-scope matches, relaxations, conditional results, and blocked attempts mathematically distinct. VALG is open source at https://github.com/DechenZhang/VALG-ML-Theory-Agent.

LQCDMaster: Agentic Scientific Computing for Lattice Quantum Chromodynamics Research

Lattice quantum chromodynamics (LQCD) provides a first-principles framework for computing hadronic observables, but its practical use remains limited by the substantial expertise required to turn research motivation into reliable computing workflows. Here we present \textsc{LQCDMaster}, a tool-augmented, skill-guided and domain-specialized scientific computing agent that converts natural-language LQCD research tasks into executable PyQUDA computing workflows, including measurement scripts, job-submission artifacts, execution logs and numerical outputs. The system combines agentic planning, expert-annotated LQCD skills and a deterministic Wick-contraction tool to constrain the algebraically fragile components of code generation. We evaluate \textsc{LQCDMaster} on a benchmark at the forefront of scientific research, comprising 70 LQCD computing tasks, with observables covering local and nonlocal two-point functions, Wilson loops, meson and baryon three-point functions. The generated workflows exactly reproduce expert-written implementations in 63 of 70 tasks at machine precision, with three additional discrepancies attributable to convention mismatches. Across representative observables, the agent reduces implementation time from hours to minutes while preserving end-to-end numerical validation. Further, we present a typical case of \textsc{LQCDMaster}-driven exploration: a lattice computation of light-cone distribution amplitudes with diagonal Wilson-line, a quantity accessible with standard methods but never before computed, and computation of the spectrum of proton, deuteron, triton, hyperon, hyperdeuteron and hypertriton. This work pioneers the paradigm of agentic scientific computing by automating the end-to-end scientific computing workflows in lattice QCD research, lowering its barrier and facilitating the exploration and verification of non-standard scientific ideas.

All Explanations are Wrong, But Many Are Useful: Exploring the Rashomon Explanation Set with Large Language Models

Explaining machine-learning models is increasingly important for decision-making and consumer trust, yet it is widely believed to come at a cost: existing Explainable AI (XAI) methods suffer from a persistent accuracy-explainability trade-off. We argue that this trade-off is not fundamental, but an artifact of treating explanation and prediction as separate objectives; when properly coupled, they become complementary, so that equipping a model to explain itself improves, rather than degrades, its accuracy. We introduce the Rashomon Explanation paradigm, which builds a set of faithful, prediction-guiding explanations rather than a single one, and prove that this set is generally non-empty and that explanation fidelity bounds the performance of the models it guides. To explore this set, we propose RashomonLLM, an Explanation-Prediction-Reflection agentic workflow that generates explanations in natural language by iteratively aligning them with predictions, and we prove it converges and recovers the full set. Across customer-churn classification, clinical survival regression, and industrial click-through prediction on large-scale live-streaming logs, RashomonLLM significantly outperforms state-of-the-art prediction and XAI baselines on both accuracy and explanation quality, with gains driven by explanation fidelity and robust to distribution shifts, temporal splits, and seeds. Our framework thus advances business performance while laying the groundwork for consumer trust.

ProofCouncil: An LLM Agent for Solving Open Mathematical Problems

Large language models (LLMs) have shown increasing promise in solving open problems in mathematics. However, their performance can be further improved through agentic workflows tailored to real-world mathematical practice. To this end, we introduce ProofCouncil, a mathematical agent that is designed to tackle open problems using an author-critic architecture. ProofCouncil served as a submission to the second batch of FirstProof, a challenge consisting of 10 real-world mathematical problems that agents must solve autonomously. Its submissions for 6 of the 10 problems were judged by the referees to be correct up to at most minor revisions, showing the best performance among participating teams. We also evaluate ProofCouncil on 30 open problems collected from mathematical researchers. Among the 21 solutions that received human feedback, 5 were judged completely correct, 2 more were judged promising pending final verification, and a further 8 contained useful partial progress. In this short paper, we describe the development of ProofCouncil and the agent-building library used to create it, which we release as open source to the community.

PHITSBench: an execution-scored benchmark for AI-assisted PHITS radiation-transport input generation using natural language

We introduce PHITSBench, an execution-scored benchmark for the Monte Carlo Particle and Heavy Ion Transport code System (PHITS). PHITSBench comprises 282 transport-scorable tasks spanning three common workflow categories: parameter editing (Edit), syntax repair (Repair ), and complete simulation generation from natural-language descriptions (Reproduce). Each task is evaluated using a Composite Metric Score that combines execution success with agreement between generated and reference transport observables. Using PHITSBench, we evaluate five GPT-5.4-based configurations ranging from zero-shot prompting to knowledge-augmented and agentic workflows. Without domain-specific knowledge, the model performs well on editing and repair tasks (95% and 70% success, respectively) but fails to generate correct simulations from scratch (0% success on the Reproduce track). A structured, machine-readable PHITS knowledge catalog, supplied alongside the user manual, raises single-shot Reproduce-task success to 57%. Agentic execution provides a further improvement to 66-73%, but at increased computational cost. Failure analysis shows that the remaining errors are dominated by incorrect selection and configuration of physical observables rather than syntax generation. These results suggest that future progress in AI-assisted radiation-transport modeling will depend as much on machine-readable knowledge bases, curated domain-training datasets, and execution-grounded evaluation environments as on advances in foundation models themselves.

Auto-FL-Research: Agentic Search for Federated Learning Algorithms

Federated learning (FL) research often depends on many small but consequential algorithmic choices: optimizer variants, server aggregation rules, local training schedules, normalization, regularization, and model architecture. These choices are expensive to explore manually and difficult to compare fairly when candidate changes can also alter the FL training or evaluation path. In this work, we present Auto-FL-Research (AFR), a constrained coding-agent workflow for FL algorithmic recipe search. Agents may propose and implement candidate training algorithms, including server aggregation rules, client update schedules, local objectives, and registered model variants, while task profiles fix the mutation surface, compute budget, communication contract, and final model evaluation. Each campaign records candidate scores, runtime, edited files, artifacts, and failure status. We evaluate AFR on five healthcare cross-silo FLamby tasks and on grouped-client profiles for the five fixed LEAF datasets plus the LEAF synthetic task. Five-seed repeat evaluations support gains on four FLamby tasks and five of six LEAF profiles, while also exposing seed-sensitive and search-selected failure cases. Same-budget controls show that several gains correspond to FL-recipe changes, whereas other improvements are recovered by fixed-surface scalar controls or fail under repeat or held-out evaluation. These mixed outcomes are part of the contribution: they show how agent-generated candidates can be separated into repeated FL mechanisms, fixed-surface tuning effects, and selected single-run artifacts.

A Task-Driven and Quality-Assured Agent Framework for SAR Data Generation

Synthetic aperture radar (SAR) data augmentation is important for improving the generalization of data-driven SAR interpretation models, yet practical augmentation workflows are often hindered by heterogeneous dataset formats, task-dependent metadata requirements, diverse generation methods, and weak validation of generated samples. This paper presents the \textbf{S}AR \textbf{A}ugmentation and \textbf{G}eneration \textbf{A}gent (SAGA), a schema-grounded and benefit-aware agent framework for task-oriented SAR data generation and augmentation. Given a natural-language request and heterogeneous SAR inputs, SAGA extracts observable dataset facts, validates executable dataset schemas, selects feasible augmentation strategies through validator-constrained planning, and compiles the selected strategy into an auditable augmentation workflow. Generated data are further assessed by quality, distribution, SAR-artifact, duplicate, leakage, and optional downstream-task evaluators to support evidence-qualified augmentation claims. By separating semantic proposal from deterministic validation and execution, SAGA improves the reliability and reproducibility of SAR augmentation decisions. Experiments on controlled agentic benchmarks and downstream SAR interpretation tasks show that SAGA improves schema grounding, skill planning, invalid-sample rejection, and downstream augmentation utility compared with rule-based, LLM-only, ReAct-style, and fixed-augmentation baselines.

Semantic Browsing: Controllable Diversity for Image Generation

Modern text-to-image models excel in visual fidelity and prompt adherence. However, this strict adherence comes at the cost of diversity: generated samples tend to collapse into a single visual interpretation. Existing methods to improve diversity produce outputs driven by incidental variations rather than meaningful design choices. This motivates a new variant of the diversity task where structure is enforced on the generated samples. We introduce a method for controlled diversity that enables Semantic Browsing, where users can navigate structured image galleries and experience creative exploration through a systematic traversal of meaningful, interpretable axes of variation. Achieving this level of semantic control requires a deep understanding of the scene. We exploit the fact that recent text-to-image models are trained on elaborated captions, effectively decoupling semantic decision-making from pixel generation. This enables a paradigm shift: instead of relying on stochastic variation within the text-to-image model, we induce diversity directly at the text level. By leveraging rich textual representations, we allow a Vision Language Model (VLM) to operate on the full scene context. To overcome the generic outputs typical of standard VLMs, we employ an agentic workflow that explicitly enforces structured variation attuned to the original prompt. We demonstrate that our method produces diverse and navigable design spaces where every variation corresponds to a specific, user-understandable semantic decision.

DocSync: Agentic Documentation Maintenance via Critic-Guided Reflexion

Software documentation frequently drifts from executable logic as codebases evolve, creating technical debt that degrades maintainability and causes downstream API misuse. While static analysis tools can detect the absence of documentation, they cannot evaluate its semantic consistency. Conversely, standard Large Language Models (LLMs) offer generative flexibility but frequently hallucinate when updating documentation without deep structural awareness of the underlying code. To address this gap, we propose DocSync, an agentic workflow that frames documentation maintenance as a structurally grounded, iterative generation task. DocSync bridges syntactic changes and natural language descriptions by fusing Abstract Syntax Tree (AST) representations and Retrieval-Augmented Generation (RAG) to provide dependency-aware context. Furthermore, to ensure factual consistency, we incorporate a critic-guided refinement loop based on the Reflexion paradigm, allowing the model to self-correct candidate updates against the source code. We empirically evaluate a resource-constrained implementation of DocSync-using a LoRA-adapted small language model - on a proxy code-to-text maintenance task. Our findings demonstrate that this AST-aware agentic approach substantially outperforms standard encoder-decoder baselines across semantic alignment, summary-line faithfulness, and automated judge preferences (e.g., achieving an automated judge score of 3.44/5.0 compared to 1.91 for CodeT5-base). Crucially, the iterative critic loop yields measurable improvements in semantic correctness without requiring scaled-up parameter counts. These results provide strong evidence that coupling structural retrieval with agentic refinement is a highly promising direction for autonomously mitigating documentation debt.

CastFlow: Learning Role-Specialized Agentic Workflows for Time Series Forecasting

Recently, large language models (LLMs) have shown great promise in time series forecasting. However, most existing LLM-based forecasting methods still follow a static generative paradigm that directly maps historical observations to future values in a single pass. Under this paradigm, forecasting is constrained by limited temporal pattern extraction, single-round acquisition of contextual features, one-shot forecast generation, and lack of support from ensemble forecasts. To address these limitations, in this work, we propose CastFlow, a dynamic agentic forecasting framework that enables multi-view temporal pattern extraction, multi-round contextual features acquisition, iterative forecast refinement, and forecasting with ensemble forecasts. First, CastFlow organizes the forecasting process into planning, action, forecasting, and reflection, establishing an agentic workflow. Second, this workflow is supported by a memory module that retrieves prior experience and a multi-view toolkit that constructs diagnostic evidence and provides a reliable ensemble forecast baseline. Third, CastFlow adopts a role-specialized design that combines general-purpose reasoning with specialized numerical forecasting. Under this design, a frozen LLM preserves general-purpose reasoning, while a fine-tuned domain-specific LLM performs evidence-guided numerical forecasting based on the ensemble forecast baseline, rather than from scratch. To optimize a fine-tuned domain-specific LLM, we further develop a two-stage workflow-oriented training that combines supervised fine-tuning (SFT) and reinforcement learning with verifiable rewards (RLVR). To evaluate the effectiveness of CastFlow, we conduct extensive experiments on diverse datasets and show that it achieves superior overall results against strong baselines. We hope that this work can serve as a step toward more adaptive and accurate time series forecasting.