Related papers: Learning to Rank for Selected Configuration Intera…
Data selection for instruction tuning is crucial for improving the performance of large language models (LLMs) while reducing training costs. In this paper, we propose Refined Contribution Measurement with In-Context Learning (RICo), a…
We propose the conditional predictive impact (CPI), a consistent and unbiased estimator of the association between one or several features and a given outcome, conditional on a reduced feature set. Building on the knockoff framework of…
In complex molecular systems, the reaction coordinate (RC) that characterizes transition pathways is essential to understand underlying molecular mechanisms. This review surveys a framework for identifying the RC by applying deep learning…
We derive analytical nuclear gradients for state-averaged orbital-optimized configuration interaction singles (SACIS) and its spin-projected extension (SAECIS), enabling efficient geometry optimization and minimum-energy conical…
Structures and properties of many inorganic compounds have been collected historically. However, it only covers a very small portion of possible inorganic crystals, which implies the presence of numerous currently unknown compounds. A…
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel…
Despite the development of ranking optimization techniques, pointwise loss remains the dominating approach for click-through rate prediction. It can be attributed to the calibration ability of the pointwise loss since the prediction can be…
Selected configuration interaction (SCI) methods are effective for treating strongly correlated electronic systems, yet their scalability has long been limited by implementations that replicate the configuration interaction (CI) vector…
The core challenge in numerous real-world applications is to match an inquiry to the best document from a mutable and finite set of candidates. Existing industry solutions, especially latency-constrained services, often rely on similarity…
We consider constraint-based methods for causal structure learning, such as the PC-, FCI-, RFCI- and CCD- algorithms (Spirtes et al. (2000, 1993), Richardson (1996), Colombo et al. (2012), Claassen et al. (2013)). The first step of all…
We introduce a new criterion, the Rank Selection Criterion (RSC), for selecting the optimal reduced rank estimator of the coefficient matrix in multivariate response regression models. The corresponding RSC estimator minimizes the Frobenius…
Modern retrieval systems do not rely on a single ranking model to construct their rankings. Instead, they generally take a cascading approach where a sequence of ranking models are applied in multiple re-ranking stages. Thereby, they…
We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multiconfigurational self-consistent field and…
Synthesis planning seeks an efficient sequence of chemical reactions that produce a target molecule. Typically, a pretrained single-step (autoregressive) retrosynthesis model is repeatedly invoked to generate such a sequence. Classifier…
Following our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.}…
Accuracy, variationality, and convergence underpin the reliability of modern electronic structure methods, yet definitive benchmarks in the relativistic regime remain elusive due to the absence of numerically exact full configuration…
Retrosynthesis, of which the goal is to find a set of reactants for synthesizing a target product, is an emerging research area of deep learning. While the existing approaches have shown promising results, they currently lack the ability to…
Ensuring reliability in modern software systems requires rigorous pre-production testing across highly heterogeneous and evolving environments. Because exhaustive evaluation is infeasible, practitioners must decide how to allocate limited…
Intelligence-biological, artificial, or collective-requires structural coherence across recursive reasoning processes to scale effectively. As complex systems grow, coherence becomes fragile unless a higher-order structure ensures semantic…
As Learning-to-Rank (LTR) approaches primarily seek to improve ranking quality, their output scores are not scale-calibrated by design. This fundamentally limits LTR usage in score-sensitive applications. Though a simple multi-objective…