Scientific Machine Learning
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Related Articles from SNS
Instrumented data for causal scientific machine learning
arXiv:2606.07865v1 Announce Type: new Abstract: Scientific machine learning is limited less by model size than by the data it is trained on. Observational data records what happened but not why; template synthetic data has a known generating process but only for the simulator's template, not the case a user faces. We argue a third option is now operationally feasible: instrumented data, in which every datum carries the mechanistic model that produced it, an explicit uncertainty over that...
Instrumented data for causal scientific machine learning
arXiv:2606.07865v1 Announce Type: cross Abstract: Scientific machine learning is limited less by model size than by the data it is trained on. Observational data records what happened but not why; template synthetic data has a known generating process but only for the simulator's template, not the case a user faces. We argue a third option is now operationally feasible: instrumented data, in which every datum carries the mechanistic model that produced it, an explicit uncertainty over that...
RobustModelMaker: Coupling Bootstrap Stability Selection with Leakage-Safe Nested Cross-Validation for Scientific Machine Learning
arXiv:2606.01566v1 Announce Type: new Abstract: Small-to-medium scientific datasets place machine learning pipelines under two compounding pressures. Single-run feature selection produces feature sets that change substantially under small perturbations of the training data, and any procedure that uses the same data for selection, tuning, and evaluation produces optimistically biased performance estimates. The two failure modes are routinely treated as separable, but in the regimes where...
Scientific Machine Learning for Engine Health Management and Remaining Useful Life Prediction
arXiv:2605.30593v1 Announce Type: new Abstract: Engine Health Management (EHM) depends on reliable forecasting of Remaining Useful Life (RUL) and on tracking thermal indicators such as turbine gas temperature (TGT). In practice, real-world fleet data are heterogeneous and non-stationary, and point predictions alone are insufficient for risk-aware maintenance decisions. This paper presents a multi-task scientific machine learning framework for turbine prognostics that jointly predicts turbine...
Learning and Inferring Multiphase Flow Dynamics in Porous Media using Scientific Machine Learning: Application to the "FluidFlower" CO2 Injection Experiment
Announce Type: replace Abstract: Accurate prediction and parameter identification of multiphase flow in porous media remain central challenges in geological carbon dioxide storage due to strong nonlinearities, high-dimensional parameter spaces, and limited observational data. We present a machine learning framework that integrates surrogate modeling and Bayesian inference to enable efficient forward prediction and inverse parameter estimation for CO2-brine flows in geological media. The...
Learning and Inferring Multiphase Flow Dynamics in Porous Media using Scientific Machine Learning: Application to the "FluidFlower" CO2 Injection Experiment
arXiv:2606.05448v1 Announce Type: new Abstract: Accurate prediction and parameter identification of multiphase flow in porous media remain central challenges in geological carbon dioxide storage due to strong nonlinearities, high-dimensional parameter spaces, and limited observational data. We present a machine learning framework that integrates surrogate modeling and Bayesian inference to enable efficient forward prediction and inverse parameter estimation for CO2-brine flows in geological...
MLEvolve: A Self-Evolving Framework for Automated Machine Learning Algorithm Discovery
arXiv:2606.06473v1 Announce Type: new Abstract: Large language model (LLM) agents are increasingly applied to long-horizon tasks such as scientific discovery and machine learning engineering (MLE), where sustained self-evolution becomes a key capability. However, existing MLE agents suffer from inter-branch information isolation, memoryless search, and lack of hierarchical control, which together hinder long-horizon optimization. We present MLEvolve, an LLM-based self-evolving multi-agent...
MLIPilot: LLM-Driven Auto-Research for Machine-Learned Interatomic Potentials
arXiv:2605.30889v1 Announce Type: new Abstract: Constructing production-quality machine-learned interatomic potentials (MLIPs) requires balancing accuracy, dynamical stability, and computational throughput under constraints that are not captured by a single training loss. We introduce MLIPilot, an auto-research framework in which tool-calling large language models propose hypotheses, edit MLIP training code, launch HPC jobs, and accept or revert changes using a fixed, physically constrained...
MLIPilot: LLM-Driven Auto-Research for Machine-Learned Interatomic Potentials
arXiv:2605.30889v1 Announce Type: cross Abstract: Constructing production-quality machine-learned interatomic potentials (MLIPs) requires balancing accuracy, dynamical stability, and computational throughput under constraints that are not captured by a single training loss. We introduce MLIPilot, an auto-research framework in which tool-calling large language models propose hypotheses, edit MLIP training code, launch HPC jobs, and accept or revert changes using a fixed, physically...
Introduction to optimization methods for training SciML models
Announce Type: replace Abstract: Optimization is central to both modern machine learning (ML) and scientific machine learning (SciML), yet the structure of the underlying optimization problems differs substantially across these domains. Classical ML typically relies on stochastic, sample-separable objectives that favor first-order and adaptive gradient methods.