#01Nov 10, 2026
cs.AI
Contrastive Discovery: Open-Ended Scientific Discovery over Competing Explanations
Ziang Liu, James J. Kim, Yijia Dai and 1 more
LLM agents are increasingly used for open-ended, data-driven scientific discovery, yet most of them evaluate hypotheses pointwise, testing an empirical claim $h$ only against its complement $\neg h$. When evidence rejects $h$, the agent learns that one explanation is unlikely but not which alternative the evidence supports. To recover that alternative, we introduce Contrastive Discovery, which replaces the single hypothesis with a contrast set, a scientific question paired with mutually exclusive and collectively exhaustive competing explanations. Each experiment is scored by how its evidence redistributes belief across the set, and the question is resolved when belief concentrates on one explanation. Because contrast sets change only the unit an agent proposes and scores, an existing agent can use them to re-evaluate evidence it has already collected or to guide its search. Across six domains, $89\%$ of the pointwise candidates with the largest belief shifts are rejections. On the same evidence, contrast sets resolve $73\%$ of these candidates to a specific alternative. When contrast sets guide search, the agent resolves $67\%$ more questions than pointwise surprisal under the same experiment budget. In a blinded study, $38$ human experts chose the same explanation on $78\%$ of resolved questions and on $82\%$ of questions where the pointwise agent rejected its hypothesis and stopped. Together, these results support explicit competing explanations as a way for discovery agents to resolve more scientific questions from the same evidence and validation budget.
#02Nov 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.
#03Nov 10, 2026
cs.CL
Mechanistic Interpretability Needs a Logic of Inference
Zhimin Hu, Chen Jiang, Hanbo Xie and 2 more
Neural networks are increasingly studied not merely as predictive systems, but as complex systems whose internal computations are themselves objects of scientific inquiry. Recent progress in mechanistic interpretability (MI) has made it possible to identify neurons, features, circuits, population structures, and dynamical patterns associated with model behavior. As these tools improve, attention is shifting from what can be observed inside a model to how those observations support mechanistic explanations. We examine the parallel efforts of neuroscience and MI to address this question and identify recurring inferential bottlenecks when inferring mechanisms from complex neural systems. We propose five principles and organize them into a recursive logic for a more rigorous procedure of mechanistic inference. These principles provide a framework that supports scientific discovery in two senses: it helps turn local interpretability findings into cumulative knowledge of mechanisms within models, and it makes those mechanisms sufficiently precise to generate testable hypotheses about domains beyond the models. Evidence beyond MI is ultimately required to establish what model mechanisms reveal about the world.
#04Nov 10, 2026
cs.IR
FERN: Cross-Benchmark Table Retrieval for Text-to-SQL with Frozen Retrievers and Learned Ranking
Arjun Rao, Nishant Gopinath
Text-to-SQL systems over large pooled catalogs must first retrieve the tables a question needs. We compare against the published table recall of RASL, which uses Claude 3.5 models to extract keywords and select tables, on pooled BIRD, Spider, and Fiben catalogs. FERN (Feature-Engineered Ranking with No generative LLM) instead fuses three frozen retrievers into 100 candidates, describes each with up to 120 features, and reorders them with LightGBM rankers fitted once on BIRD's training questions. On Spider, where it was not fitted, its candidate pool alone reaches RASL's published recall at fifteen tables (98.0), and the ranker raises the share of questions with every gold table in the top five (complete@5) from 83.9% to 95.6%. At five tables, FERN's recall is within one point of RASL's on Spider (96.7 vs 97.0) and on BIRD with its evidence hints (96.6 vs 97.5), and 8.2 points below on BIRD without them (89.3). On 121 real BEAVER questions, without BEAVER fitting, its recall at fifteen (82.1) falls between two BEAVER-trained retrievers (80.8, 84.5), but its complete@15 is below both (49.6 vs 54.5 and 62.0). On Fiben, it falls far short at fifteen tables (54.2 vs 69.2, different question sets), although its recall at fifty is numerically close to RASL's question-only retrieval result (80.7 vs 79.4). On BIRD dev with evidence, non-retrieval features raise complete@5 by 7.7 points over retrieval signals alone. On BIRD dev, median latency is 208 ms per question on one A100, without hosted model calls.
#05Nov 10, 2026
math.ST
Nonparametric Maximum Likelihood Estimation for Mixtures of Logistic Regressions
Muheng Li, Peize Zhang, Xin Bing
Mixtures of logistic regressions provide a flexible framework for modeling binary responses, extending standard logistic regression to accommodate unobserved heterogeneity while retaining an interpretable regression structure. In this paper, we study such models with an unspecified mixing distribution. We analyze a sieve nonparametric maximum likelihood estimator (NPMLE) and derive nonasymptotic bounds on the estimation error of the resulting mixture regression function under both fixed and random designs. Our results reveal an explicit tradeoff between statistical estimation error and the approximation error induced by the sieve radius, from which we derive convergence rates under several tail conditions on the mixing distribution. For computation, we propose a finite-particle algorithm that approximates the sieve NPMLE by optimizing the locations and weights of a finitely supported mixing distribution. The method offers numerical advantages over existing algorithms and comes with rigorous convergence guarantees. For any fixed dataset, we establish global convergence of the likelihood to the restricted NPMLE value when the number of particles exceeds a finite threshold. When the true mixing distribution is finitely supported, we further establish uniform global convergence guarantees and derive error bounds that separate algorithmic and statistical errors. Our analysis also yields a denoising bound for the mixing distribution and an identifiability result that complements existing results in the literature.