#01Nov 10, 2026
cs.LG
Accurate predictions of properties of energetic materials with tabular foundation models
Vagn Krister Nes Glomsrud, Mathias Bynke, Lars Henry Berge Olsen and 1 more
We use TabPFN, a recently developed tabular foundation model, to predict three properties of energetic materials: impact sensitivity, decomposition temperature and crystal density. Without any hyperparameter tuning, TabPFN outperforms the best published models for all three properties. It also substantially outperforms a wide range of established machine-learning models, including tuned gradient boosting (XGBoost), random forests and Gaussian processes. This holds both when the models are given hand-crafted molecular descriptors and when they are given learned representations from Chemprop's message-passing neural network. In particular, for all three properties, TabPFN applied to Chemprop's own embedding is more accurate than Chemprop's predictions. TabPFN is also among the fastest models we consider, more than an order of magnitude faster than XGBoost. As TabPFN predicts the entire distribution of the target rather than just a single value, it offers built-in uncertainty quantification, which we compare with the empirical distributions of compounds with repeated measurements. Finally, we interpret the predictions using Shapley values, which rank the features by their importance.
#02Nov 10, 2026
stat.ML
A Theory of Cross-Validation Variance
Nathaniel S. O'Connell, Jaime L. Speiser
Cross-validation estimates predictive performance by repeatedly splitting the data into training and validation sets, fitting the model on the first and evaluating it on the second. Every observation influences the estimate in two roles, through its own evaluation when it is held out and through the models it helps fit when it trains. The random splits determine its weight in each role. From this representation, we prove an exact finite-sample identity for the variance of the cross-validated estimate. For a given splitting scheme with a common training set size, the variance is a function of these weights, with constants of the model, the metric, and the population. It covers metrics averaged over observations, such as mean squared error, and over case--control pairs, such as the AUC. The identity shows which schemes to use. The variance decomposes into sampling variance, which depends only on the training size, and variance due to the random fold splitting, which arises when the weights change from one draw of the splits to the next. K-fold cross-validation, whose weights are equal across observations by design, is therefore variance optimal at first order; Monte Carlo and bootstrap cross-validation are not. The first-order variance of K-fold does not depend on K, and under reasonable conditions on the model leave-one-out has the smallest variance of any K-fold scheme. For the AUC the same holds for leave-pair-out, which evaluates every case--control pair. Finally, we show the cross-validated estimate is asymptotically normal with the identity's full variance. Together, these results provide a general theoretical foundation for inference on cross-validated performance and establish principles for selecting variance-optimal cross-validation designs.
#03Nov 10, 2026
stat.ME
One Curve, Different Weights: AUC, the Brier Score, Decision-Weighted AUC, and the Policy Youden Index
Yegor Baranovski
AUC and the Brier score are standard summaries of a binary risk score, yet they can rank models differently. We introduce a weighted AUC, AUC$_π$, which weights each pair of observations by how differently a decision maker with probability of acting $π$ treats them. We show that all three are built on weighted averages of one curve, the Youden index $J(t) = \mathrm{TPR}(t) - \mathrm{FPR}(t)$ across cutoffs $t$, and that the averages differ in the weights they put on the cutoffs. Each weights a cutoff by how much something rises across it: for AUC, the distribution of all scores; for the Brier score, the true probability $\mathbb{E}[Y \mid S]$; for AUC$_π$, the decision maker's probability of acting. Up to normalization, AUC$_π$ is the Brier skill score of the ideal forecast with its weight moved to the cutoffs the decision maker cares about. We also show that weighting pairs by $|π(s) - π(s')|$ is, up to scale, the only pair weight fixed in advance that makes a pair-weighted AUC an average of the Youden curve for every score distribution. As a ranking measure, AUC weights every model the same way. Hand (2009) shows that it can also be read as an average over cost thresholds, and in that reading each model weights the thresholds differently. The numerator of AUC$_π$, which we call the policy Youden index, is the expected share of class 1 a fixed policy acts on minus the expected share of class 0. It judges every model by the same policy and so avoids this; the full ratio AUC$_π$ does not.
#04Nov 10, 2026
cs.AI
ReTrace: Distilling Tool-Using Agents into Planner-Free Workflows
Kaiyuan Hou, Yang Ping Kuo, Indranil Bhattacharya and 6 more
Business process automation runs the same Standard Operating Procedure (SOP) again and again on new inputs. Large Language Model (LLM) agents can follow an SOP written in natural language, but they call an LLM to choose every step of every run, which adds latency and cost at scale. We present ReTrace, which turns an SOP and a few logged agent runs into a reusable workflow in which code, not an LLM, selects the next step. The agent's reasoning, the explanation it writes with each tool call, often states why it took an action; the tool calls alone do not. ReTrace extracts the condition behind each step, merges these conditions across runs into a compact rule document, and generates an executable workflow from it. Only this last stage depends on the platform, so rule documents can be compiled for different orchestration platforms. On $79$ procedures from our production platform, ReTrace workflows reach $93.8\%$ completion, against $96.8\%$ for the agent, at $24\%$ lower cost per task. On $τ^2$-Bench, they reach $75.8\%$ task success (agent: $80.6\%$) and run in $1.3$s instead of $170$s; three rounds of repair on training failures lift $k{=}2$ workflows from $66.7\%$ to $81.2\%$. On eight SOP-Bench procedures, ReTrace without repair trails few-shot generation ($80.6\%$ vs. $83.6\%$), but repair from labeled training failures lifts it to $87.8\%$ at $0.40$s per task, compared to $85.5\%$ in $46.6$s for the agent.
#05Nov 10, 2026
cs.CL
Pterodactyl: Pushing the Limits of Efficient Automated Translation Evaluation
Evelyn Y. Garland, Carola F. Berger
In this paper, we present 1020 Group's submission to the WMT26 shared task on automated quality evaluation. Our system, Pterodactyl, was engineered specifically for subtasks 2 and 3, that is, segment-level quality score prediction and the detection of error-free segments. Pterodactyl is a highly customizable, ultra-low cost system optimized for binary classification in translation triage and data curation. It is based on an LLM-as-a-judge approach, with prompt engineering and model selection guided by ROC analysis. We also developed several variants of Pterodactyl that were specifically adapted for subtasks 3.