相关论文: A screened automated structural search with semiem…
The process of screening molecules for desirable properties is a key step in several applications, ranging from drug discovery to material design. During the process of drug discovery specifically, protein-ligand docking, or chemical…
Materials informatics, data-enabled investigation, is a "fourth paradigm" in materials science research after the conventional empirical approach, theoretical science, and computational research. Materials informatics has two essential…
When the number of features exponentially outnumbers the number of samples, feature screening plays a pivotal role in reducing the dimension of the feature space and developing models based on such data. While most extant feature screening…
Composed Image Retrieval (CIR) aims to retrieve target images by integrating a reference image with a corresponding modification text. CIR requires jointly considering the explicit semantics specified in the query and the implicit semantics…
The computational analysis of Mass Spectrometry Imaging (MSI) data aims at the identification of interesting mass co-localizations and the visualization of their lateral distribution in the sample, usually a tissue cross section. But as the…
In medical diagnostics, leveraging multiple biomarkers can significantly improve classification accuracy compared to using a single biomarker. While existing methods based on exponential tilting or density ratio models have shown promise,…
Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about chemical reactivity. Eventually, such sequences allow for the…
Model-based iterative reconstruction (MBIR) techniques have demonstrated many advantages in X-ray CT image reconstruction. The MBIR approach is often modeled as a convex optimization problem including a data fitting function and a penalty…
International initiatives such as METABRIC (Molecular Taxonomy of Breast Cancer International Consortium) have collected several multigenomic and clinical data sets to identify the undergoing molecular processes taking place throughout the…
This article provides an introductory tutorial on structural results in partially observed Markov decision processes (POMDPs). Typically, computing the optimal policy of a POMDP is computationally intractable. We use lattice program- ming…
Background: It is well known that the development of cancer is caused by the accumulation of somatic mutations within the genome. For oncogenes specifically, current research suggests that there is a small set of "driver" mutations that are…
Acquiring plausible pathways on high-dimensional structural distributions is beneficial in several domains. For example, in the drug discovery field, a protein conformational pathway, i.e. a highly probable sequence of protein structural…
Complex question answering often requires finding a reasoning chain that consists of multiple evidence pieces. Current approaches incorporate the strengths of structured knowledge and unstructured text, assuming text corpora is…
Predictive recursion is an accurate and computationally efficient algorithm for nonparametric estimation of mixing densities in mixture models. In semiparametric mixture models, however, the algorithm fails to account for any uncertainty in…
Finite element model updating utilizing frequency response functions as inputs is an important procedure in structural analysis, design and control. This paper presents a highly efficient framework that is built upon Gaussian process…
Designing a lightweight semantic segmentation network often requires researchers to find a trade-off between performance and speed, which is always empirical due to the limited interpretability of neural networks. In order to release…
Mixed-integer linear programming (MILP) is widely employed for modeling combinatorial optimization problems. In practice, similar MILP instances with only coefficient variations are routinely solved, and machine learning (ML) algorithms are…
Medical retrieval-augmented generation (RAG) systems typically operate on text chunks extracted from biomedical literature, discarding the rich visual content (tables, figures, structured layouts) of original document pages. We propose…
We present here a fully first-principles method for predicting the atomic structure of interfaces. Our method is based on the {\it ab initio} random structure searching (AIRSS) approach, applied here to treat two dimensional defects. The…
Conditional molecular optimization aims to edit a molecule to realize a specified property shift. In practice, structurally similar molecule data is scarce, while decisions are inherently action-level: at each step, the system must select…