Large language models write correct code for isolated problems but remain far weaker at autonomous machine-learning development, where an agent must revise data pipelines, models, and validation over hours of feedback, and on most competitions still finishes below strong human competitors. Outcome-based benchmarks record this gap but not its cause, because they grade the final submission and discard the development process behind it. We introduce TraceML, which pairs human and agent work on the same competitions under one version-level schema: 4,465 human Kaggle trajectories across 134 competitions, seven of which are also worked by two agent scaffolds, giving 430 paired human and 207 agent trajectories. Every code version carries its score, its timestamp, and labels for the action taken, its intent, the edit size, and the score effect. Read this way, the gap becomes concrete. Experts alternate data work, validation, model changes, and ensembling, and return to approaches they had set aside. Each agent scaffold instead collapses into a narrow loop: Codex spends its steps re-weighting ensembles and tuning submissions, MLEvolve mutates its model in place, and neither pivots at the human rate nor reopens abandoned work. A short planning prompt distilled from human practice moves the behaviors it names toward the human profile and lifts scores, but the effort profile stays agent-shaped: instruction closes only the part of the gap that reduces to instructions. We release the corpus, the schema, the labelers, and the extraction pipeline at https://huggingface.co/datasets/jerryyan/TraceML.
This article investigates several physics-informed and hybrid machine learning strategies that incorporate physics knowledge in experimental data-driven deep-learning models for predicting the bond quality and porosity of fused filament fabrication (FFF) parts. Three types of strategies are explored to incorporate physics constraints and multi-physics FFF simulation results into a deep neural network (DNN), thus ensuring consistency with physical laws: (1) incorporate physics constraints within the loss function of the DNN, (2) use physics model outputs as additional inputs to the DNN model, and (3) pre-train a DNN model with physics model input-output and then update it with experimental data. These strategies help to enforce a physically consistent relationship between bond quality and tensile strength, thus making porosity predictions physically meaningful. Eight different combinations of the above strategies are investigated. The results show how the combination of multiple strategies produces accurate machine learning models even with limited experimental data.
B. Kapusuzoglu, S. Mahadevan· JOM· 79 citations· ⚡2
This work introduces a pioneering exploration of Self-Supervised Learning (SSL) within the SNN, and proposes a novel Spiking Self-Attention (SSA) and Spiking Transformer (Spikformer) that achieves 80+% accuracy on ImageNet.
Zhaokun Zhou, Kaiwei Che, Wei Fang et al.· arXiv.org· 69 citations· ⚡10
This paper considers global sensitivity analysis (GSA) for situations where both a physics-based model and experimental observations are available, and investigates physics-informed machine learning strategies to effectively combine the two sources of information in order to maximize the accuracy of the sensitivity estimate.
B. Kapusuzoglu, S. Mahadevan· Reliability Engineering & Sy...· 45 citations
EquiPocket is proposed, an E(3)-equivariant Graph Neural Network for binding site prediction, which comprises three modules: the first one to extract local geometric information for each surface atom, the second one to model both the chemical and spatial structure of protein and the last one to capture the geometry of the surface via equivariant message passing over the surface atoms.
Yang Zhang, Wenbing Huang, Zhewei Wei et al.· International Conference on...· 43 citations· ⚡4
Investigating how experienced developers use agents in building software, including their motivations, strategies, task suitability, and sentiments finds that while experienced developers value agents as a productivity boost, they retain their agency in software design and implementation out of insistence on fundamental software quality attributes.
An adaptive surrogate modeling method for problems with very high-dimensional spatio-temporal outputs is developed that combines exploration and exploitation to improve the surrogate model accuracy with the fewest possible runs of the expensive physics-based model.
B. Kapusuzoglu, S. Mahadevan, Shunsaku Matsumoto et al.· Structural And Multidiscipli...· 17 citations