From Execution to Capability: Scientific Experience Consolidation via Procedural Knowledge Synthesis

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.

Scientific code repositories encode decades of human knowledge in executable models, methods, and tools. Yet fragmented toolchains, implicit domain conventions, and specialized correctness criteria make this knowledge difficult to convert into reliable learning experience-a challenge we call the scientific experience bottleneck. We introduce ScienceIDE, infrastructure for turning the world's scientific code into programmable environments for scientific agents. Guided by expert-defined scientific cases and acceptance criteria, agents transform repositories into executable environments that support task generation, execution, and scientific verification. These environments provide a shared foundation for supervised fine-tuning, reinforcement learning, and evaluation. Using verified interaction trajectories, we train PhAI-IDE-72B, PhAI-IDE-9B, and PhAI-IDE-4B. The model family shows gains in held-out scientific-code repair and across selected general-purpose benchmarks in code, reasoning, and knowledge, providing evidence of positive transfer from scientific experience to broader capabilities. ScienceIDE lays the foundation for an integrated workspace for agent learning and scientific practice, making humanity's scientific software a shared substrate for developing scientific intelligence. Code: https://github.com/aitofound/ScienceIDE

AI co-scientists could accelerate computational research, but over a long-running study the workflow also has to stay inspectable, resumable and reproducible, which requires persistent computational state and provenance. Here we present OpenAI4S, an open-source scientific research agent built around the principle of \emph{Code as Action, Science as Sessions}. OpenAI4S combines a persistent computing runtime with research-session management: orchestration is handled through structured tool calls, while scientific actions are represented as complete code cells executed in persistent Python and R kernels. An append-only Action Ledger, per-cell execution records, versioned artifacts, environment records, and workspace checkpoints preserve how results were produced and support session recovery, branching, and extension. Configurable sandboxing, permission controls, and code and trajectory screening provide complementary safeguards. We evaluate OpenAI4S on 36 research scenarios spanning retrosynthesis, molecular dynamics, protein binder design, protein mutation, catalyst screening, and mineral spectroscopy, measuring scientific task accuracy, workflow completeness, and reproducibility of the resulting repositories. OpenAI4S achieves an overall score of 7.83, compared with 5.7--6.4 for a general-purpose coding harness evaluated with three frontier models, with the largest gains on long-horizon and computation-intensive workflows. These results suggest that integrating persistent execution with session-level provenance can improve the reliability of AI-assisted scientific workflows. Environment specification and full rerunnability remain weak for every evaluated system, ours included, so reproducibility is still an open problem for scientific agents. The system is available under the MIT license at \href{https://github.com/PKU-YuanGroup/OpenAI4S}{github.com/PKU-YuanGroup/OpenAI4S}.