相关论文: QComp: A QSAR-Based Data Completion Framework for …

Knowledge driven discovery of novel materials necessitates the development of the causal models for the property emergence. While in classical physical paradigm the causal relationships are deduced based on the physical principles or via…

The digitization of healthcare presents numerous challenges, including the complexity of biological systems, vast data generation, and the need for personalized treatment plans. Traditional computational methods often fall short, leading to…

Understanding the causal effects of organ-specific features from medical imaging on clinical outcomes is essential for biomedical research and patient care. We propose a novel Functional Linear Structural Equation Model (FLSEM) to capture…

The automated extraction of chemical structures and their corresponding bioactivity data is essential for accelerating drug discovery and enabling data-driven research. Current optical chemical structure recognition tools lack the…

Causal discovery from observational and interventional data is challenging due to limited data and non-identifiability: factors that introduce uncertainty in estimating the underlying structural causal model (SCM). Selecting experiments…

Query Performance Prediction (QPP) estimates retrieval systems effectiveness for a given query, offering valuable insights for search effectiveness and query processing. Despite extensive research, QPPs face critical challenges in…

Quantum computing has gained a lot of attention recently, and scientists have seen potential applications in this field using quantum computing for Cryptography and Communication to Machine Learning and Healthcare. Protein folding has been…

Coherent enhancement is a powerful mechanism for improving the sensitivity of a wide range of detectors, but its practical use is often limited by the difficulty of preparing the required quantum states. We show that this difficulty has a…

A coherent account of the connections and contrasts between the principles of com- plementarity and uncertainty is developed starting from a survey of the various formalizations of these principles. The conceptual analysis is illustrated by…

Quantitative Structure Property Relationship studies aim to define a mapping between molecular structure and arbitrary quantities of interest. This was historically accomplished via the development of descriptors which requires significant…

We study the problem of testing whether the missing values of a potentially high-dimensional dataset are Missing Completely at Random (MCAR). We relax the problem of testing MCAR to the problem of testing the compatibility of a collection…

Learning causal structure from sampled data is a fundamental problem with applications in various fields, including healthcare, machine learning and artificial intelligence. Traditional methods predominantly rely on observational data, but…

We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data…

Motivation: Drug discovery demands rapid quantification of compound-protein interaction (CPI). However, there is a lack of methods that can predict compound-protein affinity from sequences alone with high applicability, accuracy, and…

Any quantum computing application, once encoded as a quantum circuit, must be compiled before being executable on a quantum computer. Similar to classical compilation, quantum compilation is a sequential process with many compilation steps…

This paper proposes a new problem of complementary evidence identification for open-domain question answering (QA). The problem aims to efficiently find a small set of passages that covers full evidence from multiple aspects as to answer a…

Causal discovery is crucial for understanding complex systems and informing decisions. While observational data can uncover causal relationships under certain assumptions, it often falls short, making active interventions necessary. Current…

Disordered proteins play essential roles in myriad cellular processes, yet their structural characterization remains a major challenge due to their dynamic and heterogeneous nature. We here present a community-driven initiative to address…

Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…

Structural and functional neuroimaging modalities provide complementary windows into brain organization: structural imaging characterizes neural tissue anatomy and microstructure, while functional imaging captures dynamic patterns of neural…