Related papers: Learning to Rank for Selected Configuration Intera…
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model…
Click-through rate (CTR) prediction is a critical task in online advertising and recommender systems, relying on effective modeling of feature interactions. Explicit interactions capture predefined relationships, such as inner products, but…
Given the vastness of chemical space and the ongoing emergence of previously uncharacterized proteins, zero-shot compound-protein interaction (CPI) prediction better reflects the practical challenges and requirements of real-world drug…
Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is proposed to boost the power of existing FCI solvers to pursue the…
Refractory compositionally complex alloys (RCCAs) are considered the next generation high-temperature materials. However, their high-dimensional composition spaces are too large to explore by traditional density functional theory or…
Multimodal Large Language Models (MLLMs) have achieved impressive results on vision-language benchmarks, yet it remains unclear whether these benchmarks assess genuine global reasoning or allow success via localized visual cues. Existing…
An iterative configuration interaction (iCI)-based multiconfigurational self-consistent field (SCF) theory, iCISCF, is proposed to handle systems that require large complete active spaces (CAS). The success of iCISCF stems from three…
Route Recommendation (RR) is a core task in route planning within online navigation applications, aiming to recommend the optimal route among candidate routes to users. Industrially, RR adopts the two-stage recall-and-rank framework instead…
Ordinal regression and ranking are challenging due to inherent ordinal dependencies that conventional methods struggle to model. We propose Ranking-Aware Reinforcement Learning (RARL), a novel RL framework that explicitly learns these…
Configuration tuning for large software systems is generally challenging due to the complex configuration space and expensive performance evaluation. Most existing approaches follow a two-phase process, first learning a regression-based…
Real-time predictive modelling with desired accuracy is highly expected in industrial artificial intelligence (IAI), where neural networks play a key role. Neural networks in IAI require powerful, high-performance computing devices to…
Physics-consistent optimization of reconfigurable intelligent surfaces (RISs) is thwarted in practice by the difficulty of experimentally estimating the mutual coupling (MC) between RIS elements. For large RISs, experimental MC estimation…
The identification of compound-protein interactions (CPI) plays a critical role in drug screening, drug repurposing, and combination therapy studies. The effectiveness of CPI prediction relies heavily on the features extracted from both…
Organic synthesis stands as a cornerstone of the chemical industry. The development of robust machine learning models to support tasks associated with organic reactions is of significant interest. However, current methods rely on…
Causal structure discovery from observational data is fundamental to the causal understanding of autonomous systems such as medical decision support systems, advertising campaigns and self-driving cars. This is essential to solve well-known…
Motivation: Machine learning based prediction of compound-protein interactions (CPIs) is important for drug design, screening and repurposing studies and can improve the efficiency and cost-effectiveness of wet lab assays. Despite the…
The recursive model index (RMI) has recently been introduced as a machine-learned replacement for traditional indexes over sorted data, achieving remarkably fast lookups. Follow-up work focused on explaining RMI's performance and…
\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
This paper presents a novel reinforcement learning (RL) framework for dynamically optimizing numerical precision in the preconditioned conjugate gradient (CG) method. By modeling precision selection as a Markov Decision Process (MDP), we…