# From Experiments to Expertise: Scientific Knowledge Consolidation for AI-Driven Computational Physics

arXiv: https://arxiv.org/abs/2603.13191 · HTML: https://mlsanity.com/paper/2603.13191/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 16 of its 50 references that are in the map.
- First posted on arXiv 13 Mar 2026.

## Builds on (most cited first, 16 of 16)

- [Retrieval-Augmented Generation for Knowledge-Intensive NLP Tasks](https://mlsanity.com/paper/2005.11401/) (2020)
- [Reflexion: Language Agents with Verbal Reinforcement Learning](https://mlsanity.com/paper/2303.11366/) (2023)
- [Generative Agents: Interactive Simulacra of Human Behavior](https://mlsanity.com/paper/2304.03442/) (2023)
- [Lost in the Middle: How Language Models Use Long Contexts](https://mlsanity.com/paper/2307.03172/) (2023)
- [Voyager: An Open-Ended Embodied Agent with Large Language Models](https://mlsanity.com/paper/2305.16291/) (2023)
- [MemGPT: Towards LLMs as Operating Systems](https://mlsanity.com/paper/2310.08560/) (2023)
- [A-MEM: Agentic Memory for LLM Agents](https://mlsanity.com/paper/2502.12110/) (2025)
- [Mem0: Building Production-Ready AI Agents with Scalable Long-Term Memory](https://mlsanity.com/paper/2504.19413/) (2025)
- [ChemCrow: Augmenting large-language models with chemistry tools](https://mlsanity.com/paper/2304.05376/) (2023)
- [Zep: A Temporal Knowledge Graph Architecture for Agent Memory](https://mlsanity.com/paper/2501.13956/) (2025)
- [Memory in the Age of AI Agents](https://mlsanity.com/paper/2512.13564/) (2025)
- [El Agente: An Autonomous Agent for Quantum Chemistry](https://mlsanity.com/paper/2505.02484/) (2025)
- [DREAMS: Density Functional Theory Based Research Engine for Agentic Materials Simulation](https://mlsanity.com/paper/2507.14267/) (2025)
- [AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance](https://mlsanity.com/paper/2003.12476/) (2020)
- [ChemGraph: An Agentic Framework for Computational Chemistry Workflows](https://mlsanity.com/paper/2506.06363/) (2025)
- [El Agente Quntur: A research collaborator agent for quantum chemistry](https://mlsanity.com/paper/2602.04850/) (2026)

## Built on by (most cited first, 1 of 1)

- [Grounded autonomous scrutiny at scale: emergent critique from reproduction of published computational physics papers](https://mlsanity.com/paper/2604.12198/) (2026)

## Abstract (arXiv)

While large language models (LLMs) have transformed AI agents into proficient executors of computational materials science, performing a hundred simulations does not make a researcher. What distinguishes research from routine execution is the progressive accumulation of knowledge - learning which approaches fail, recognizing patterns across systems, and applying understanding to new problems. However, the prevailing paradigm in AI-driven computational science treats each execution in isolation, largely discarding hard-won insights between runs. Here we present QMatSuite, an open-source platform closing this gap. Agents record findings with full provenance, retrieve knowledge before new calculations, and in dedicated reflection sessions correct erroneous findings and synthesize observations into cross-compound patterns. In benchmarks on a six-step quantum-mechanical simulation workflow, accumulated knowledge reduces reasoning overhead by 67% and improves accuracy from 47% to 3% deviation from literature - and when transferred to an unfamiliar material, achieves 1% deviation with zero pipeline failures.