Organizations: State Key Laboratory of Multimodal Artificial Intelligence Systems, Institute of Automation, Chinese Academy of Sciences, Beijing, China.
Infrared radiation computing underpins advances in climate science, remote sensing and spectroscopy but remains constrained by manual workflows. We introduce InfEngine, an autonomous intelligent computational engine designed to drive a paradigm shift from human-led orchestration to collaborative automation. It integrates four specialized agents through two core innovations: self-verification, enabled by joint solver-evaluator debugging, improves functional correctness and scientific plausibility; self-optimization, realized via evolutionary algorithms with self-discovered fitness functions, facilitates autonomous performance optimization. Evaluated on InfBench with 200 infrared-specific tasks and powered by InfTools with 270 curated tools, InfEngine achieves a 92.7% pass rate and delivers workflows 21x faster than manual expert effort. More fundamentally, it illustrates how researchers can transition from manual coding to collaborating with self-verifying, self-optimizing computational partners. By generating reusable, verified and optimized code, InfEngine transforms computational workflows into persistent scientific assets, accelerating the cycle of scientific discovery. Code: https://github.com/kding1225/infengine
Figures & tables
Figure 1: Overview. a , Related applications. b , Workflow of infrared radiation computing with core computational components at each stage. c , Scientific computing based on manual coding. d , Scientific computing based on intelligent computing engine. e , The flowchart of InfEngine . f , The InfTools has 270 tools for infrared radiation computing. g , Standardized fields defined for each tool. h , Some of the general tools that can be used in InfEngine. Icon credit: Freepik.com .
Figure 2: Comparison with baselines. a , Performance on assistant-type tasks (left), optimization-type tasks (mid), overall performance (right). b , Win rate comparison of InfEngine and MapCoder on assistant-type tasks. c , Train Score scatter plot of InfEngine and MapCoder on optimization-type tasks, Test Score scatter plot of them on optimization-type tasks, correlation analysis between training and test scores of InfEngine, correlation analysis between training and test scores of MapCoder. d , Win rate comparison of InfEngine and InfEngine-evo on assistant-type tasks. e , Per-task Train Score comparison of InfEngine, InfEngine-evo and InfEngine-eval-evo. f , Win rate comparison of InfEngine-evo and InfEngine-eval-evo on assistant-type tasks. g , Per-task Test Score comparison of InfEngine, InfEngine-evo and InfEngine-eval-evo.
Figure 3: Comparison of InfEngine with different LLMs and human baseline. a , Performance on assistant-type tasks. b , Performance on optimization-type tasks. c , Aggregate performance across all tasks. d , Computational time comparison for assistant-type (left) and optimization-type (right) tasks. e , Win/Tie/Loss rate of different LLM-based InfEngine instances against the human baseline on the training set (left) and test set (right) for optimization-type tasks.
Figure 4: Question and result of Case 1. a , The query question with an illustration explaining the task. b , The result of Problem Analyzing Agent. c , The planning generated by Problem Solving Agent. d , The solution code and the corresponding flowchart. e , Evaluation function generated by Evaluator Generation Agent. Credit: agent icon, Freepik.com .
Figure 5: Question and result of Case 2. a , The query question requesting comparison of IR spectra from MD simulation and 3D structure-based prediction for ethanol (CCO). b , The result of Problem Analyzing Agent. c , The planning generated by Problem Solving Agent. d , The automated tool-chain and code execution flowchart of final solution code. e , The generated comparative visualization of normalized IR spectra by the solution code.
Figure 6: Question and result of Case 3. a , The query question (train+test). b , The output of Problem Analyzing Agent. c , The planning generated by Problem Solving Agent. d , The evaluation function generated by Evaluator Generation Agent. e , The evaluation code defined by human expert. f , Curves of generated evaluation metric on train set (as well as human evaluation metric on train set) and human evaluation metric on test set. Corresponding flowcharts of the solution code at iteration 0, 3, 7 are also included.
Figure 7: Question and result of case 4. a , The query question (train+test). b , The evaluation code written by human expert. c , Comparison of generated fake infrared images by solution code at iteration 0 and 9. d , The output of Problem Analyzing Agent. e , Planning generated by the Problem Solving Agent. f , The solution code generated by Problem Solving Agent. g , The generated evaluation code by Code Evolution Agent. h , Curves of generated evaluation metric on train set, human evaluation metric on train set and human evaluation metric on test set. Corresponding flowcharts of the solution code across different iterations are also included.
Progress in computational science depends on complex numerical workflows that must faithfully encode physical laws, yet translating conceptual insight into reliable code remains a major bottleneck. Although large language models can generate isolated code fragments, they lack the structured reasoning required to design, verify, and iteratively refine complete scientific pipelines. Here we introduce ATHENA, an agentic framework explicitly designed to emulate scientific research modeled as a knowledge-driven contextual bandit process. Its core loop separates conceptual policy from numerical realization through expert-derived conceptual scaffolding, enabling principled diagnosis, reformulation, and repair of computational strategies. Across scientific computing and scientific machine learning tasks, ATHENA autonomously derives and correctly applies exact analytical solutions, constructs stable numerical solvers, diagnoses ill-posed formulations, and orchestrates hybrid symbolic-numeric workflows. Quantitatively, ATHENA matches and frequently surpasses the accuracy of expert-authored reference solutions reported in the literature on canonical benchmarks. By reframing computation as an object of agentic reasoning, our framework enables autonomous orchestration of heterogeneous algorithms across scientific domains.
Juan Diego Toscano, Daniel T. Chen, George Em Karniadakis
Division of Applied Mathematics, Brown University, Providence, 02912, RI, USA
We present the Infinity Machine, a self-improving AI agent that we use for research on problems whose answers aprogram or data can check. Each candidate solution is produced by a full tool-using agent that works for up to an hour in a fresh sandbox; proposers see only a public score, and a private split decides what counts. The harness itself(prompts, tools, skills, playbook, meta agent) is an editable genome, changed only through a kernel-enforced gate with held-out and cost checks. An autonomous mode goes from a plain-text goal to a verified report with no human step: an agent picks an open problem and writes its verifier, the kernel calibrates it, an adversarial agent audits it, and an agent that never sees the verifier re-checks the result. Across fourteen problems in six days, for about $180 of model usage, the system produced four results beyond the published state of the art on catalogued open problems in quantum information: a certified depolarizing-channel threshold point p = 0.064966, a qutrit positivity frontier of 0.2910672, a 44-gate depth-6 Golay state preparation, and a stabilizer-rank bound chi(T^7) <= 10. It also cut SABRE qubit-routing overhead from 68,559 to 12,087 added gates. In hardware, it cut the energy per MAC of an open 8x8 INT8 systolic tile by 77.7% through a full open RTL-to-GDS flow, bit-exact. Three fully autonomous runs ended in honestties with public records; one audit caught a stale record, and one agent-written score pointing the wrong way went unnoticed. We report the failures as carefully: the one self-derived harness generation was rejected on cost, proposers gamed lenient scorers four times, and operator changes were decisive for several results.
Modern coding agents are fundamentally reshaping the role of human input for computational research: they write code, launch in silico experiments, analyze their results, and autonomously operate with ever-increasing time horizons. Despite these developments, fully autonomous research agents suffer from a limited ideation radius and myopic hill-climbing search dynamics. To bridge this gap, we introduce The Agentic Scientist, an end-to-end distributed pipeline for human researchers to conduct computational research alongside modern coding agents. Building on its predecessor, our system decomposes research into task drafting, idea generation, planning, sandboxed experimentation, result aggregation, baseline and ablation construction, post-hoc analysis, and report writing. Importantly, each step in the pipeline is powered by the next generation of coding agents and leverages agentic self-verification. The overall research process is driven by a meta-controller that manages parallel research agents and enforces rubric verification at each stage. This design enables the same orchestration layer to be reused across heterogeneous domains with different execution environments, agentic coding harnesses, and evaluation metrics. Our system can be used across a spectrum of autonomy: either as a co-scientist tool or to perform end-to-end scientific investigation. Within the co-scientist setting, we leveraged a development version of our system to submit a single research paper, which got accepted for publication at ALIFE 2026. We further apply The Agentic Scientist fully autonomously to open problem-solving tasks in machine learning, and demonstrate the system's capability of scientific discovery across different domains of computational research. Our ablations suggest that reliable scientific autonomy depends not only on base model capabilities, but also on the cross-agent orchestration layer.
Robert Tjarko Lange, Luca Grillotti, Yutaro Yamada +2