相关论文: Recovering Metabolic Networks using A Novel Hyperl…

We present a new online boosting algorithm for adapting the weights of a boosted classifier, which yields a closer approximation to Freund and Schapire's AdaBoost algorithm than previous online boosting algorithms. We also contribute a new…

For large libraries of small molecules, exhaustive combinatorial chemical screens become infeasible to perform when considering a range of disease models, assay conditions, and dose ranges. Deep learning models have achieved state of the…

We propose a matching method that recovers direct treatment effects from randomized experiments where units are connected in an observed network, and units that share edges can potentially influence each others' outcomes. Traditional…

Extracting associations that recur across multiple studies while controlling the false discovery rate is a fundamental challenge. Here, we consider an extension of Efron's single-study two-groups model to allow joint analysis of multiple…

Computer-assisted synthesis planning aims to help chemists find better reaction pathways faster. Finding viable and short pathways from sugar molecules to value-added chemicals can be modeled as a retrosynthesis planning problem with a…

Image retrieval has garnered growing interest in recent times. The current approaches are either supervised or self-supervised. These methods do not exploit the benefits of hybrid learning using both supervision and self-supervision. We…

Operating under real world conditions is challenging due to the possibility of a wide range of failures induced by execution errors and state uncertainty. In relatively benign settings, such failures can be overcome by retrying or executing…

The study of molecule-target interaction is quite important for drug discovery in terms of target identification, hit identification, pathway study, drug-drug interaction, etc. Most existing methodologies utilize either biomedical network…

Meta-learning aims to solve unseen tasks with few labelled instances. Nevertheless, despite its effectiveness for quick learning in existing optimization-based methods, it has several flaws. Inconsequential connections are frequently seen…

Biomedical knowledge graphs permit an integrative computational approach to reasoning about biological systems. The nature of biological data leads to a graph structure that differs from those typically encountered in benchmarking datasets.…

[Background] Several studies have mentioned network modularity -- that a network can easily be decomposed into subgraphs that are densely connected within and weakly connected between each other -- as a factor affecting metabolic…

We explore the hyperparameters and introduce a methodological framework to convert disease patterns from time series data of blood test results into correlation graphs for causal hypothesis exploration. The networks represent hypotheses…

Generative network models play an important role in algorithm development, scaling studies, network analysis, and realistic system benchmarks for graph data sets. The commonly used graph-based benchmark model R-MAT has some drawbacks…

Network reconstruction is the task of inferring the unseen interactions between elements of a system, based only on their behavior or dynamics. This inverse problem is in general ill-posed, and admits many solutions for the same…

We propose a new method for supervised learning. The hubNet procedure fits a hub-based graphical model to the predictors, to estimate the amount of "connection" that each predictor has with other predictors. This yields a set of predictor…

Cross-study replicability is a powerful model evaluation criterion that emphasizes generalizability of predictions. When training cross-study replicable prediction models, it is critical to decide between merging and treating the studies…

High-performance catalysts are crucial for sustainable energy conversion and human health. However, the discovery of catalysts faces challenges due to the absence of efficient approaches to navigating vast and high-dimensional structure and…

Retrosynthesis is one of the fundamental problems in organic chemistry. The task is to identify reactants that can be used to synthesize a specified product molecule. Recently, computer-aided retrosynthesis is finding renewed interest from…

Training a classification model on a dataset where the instances of one class outnumber those of the other class is a challenging problem. Such imbalanced datasets are standard in real-world situations such as fraud detection, medical…

Network systems can exhibit memory effects in which the interactions between different pairs of nodes adapt in time, leading to the emergence of preferred connections, patterns, and sub-networks. To a first approximation, this memory can be…