arXiv Machine LearningBy Ali Jaberi (Clean Energy Innovation Research Centre, National Research Council Canada, Mississauga, ON, Canada), Yonatan Kurniawan (Department of Materials Science and Engineering, University of Toronto, Toronto, ON, Canada), Robert Black (Clean Energy Innovation Research Centre, National Research Council Canada, Mississauga, ON, Canada), Shayan Mousavi M. (Clean Energy Innovation Research Centre, National Research Council Canada, Mississauga, ON, Canada), Kabir Verma (Cheriton School of Computer Science, University of Waterloo, Waterloo, ON, Canada), Zoya Sadighi (Clean Energy Innovation Research Centre, National Research Council Canada, Mississauga, ON, Canada), Santiago Miret (Lila Sciences, San Francisco, CA, USA), Jason Hattrick-Simpers (Department of Materials Science and Engineering, University of Toronto, Toronto, ON, Canada)
AutoREC: A reinforcement learning platform for equivalent circuit model generation
AutoREC is an open‑source Python platform that uses reinforcement learning to automatically generate equivalent circuit models (ECMs) from electrochemical impedance spectroscopy (EIS) data. The platform frames ECM generation as a Markov decision process, training a Double Deep Q‑Network agent that iteratively modifies circuit topologies based on state, actions, and model feedback. It supports end‑to‑end workflows—including EIS preprocessing, agent training, ECM generation, and visualization—and has been demonstrated on synthetic datasets and real experimental spectra from batteries, corrosion, oxygen evolution, and CO₂ reduction systems.
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arXiv:2603. 23101v3 Announce Type: replace Abstract: Intelligent spectroscopy serves as a pivotal element in AI-driven closed-loop scientific discovery, functioning as the critical bridge between matter structure and artificial intelligence.
arXiv:2607. 19406v1 Announce Type: new Abstract: Structural elucidation from Nuclear Magnetic Resonance (NMR) data remains a fundamental bottleneck across chemistry, materials science, and biology.
By Irina Espejo Morales, Damon Hinz, Marvin Alberts, Geraud Krawezik, Haewon Jeong, Shirley Ho
The paper introduces a circuit‑grounded framework that links training‑dynamics‑based data valuation with mechanistic interpretability. It defines data quality along learnability, challenge, and alignment, identifies internal model circuits that control these utilities, and uses them as controllable interfaces for data generation. The authors present SAMS, a stage‑aware scheduling method that steers circuit‑guided data to match the model’s evolving optimization needs, achieving more diverse and effective data than prompt‑based baselines on multiple‑choice QA tasks.
arXiv:2608. 13305v1 Announce Type: cross Abstract: Estimating the distribution of relaxation times (DRT) fromelectrochemical impedance spectroscopy (EIS) is an ill-posed inverse problem that is highly sensitive to regularisation choices.
By \v{Z}an Gorenc, \v{Z}iga Gradi\v{s}ar, Felix M\"utter, Vanja Suboti\'c, Pavle Bo\v{s}koski
arXiv:2605. 26343v2 Announce Type: replace Abstract: Mechanistic interpretability seeks to explain a model's behaviour by finding its circuit: the sparse subgraph of the model's computation that is causally responsible for it.