A locally-built, LLM-digested index of recent arXiv papers in quant finance, geometry/topology, and statistical ML — keyword search served straight from SQLite on this machine.
A new drug embedding method using hierarchical drug relations and chemical structures.
Method learns drug-disease representations for repositioning opportunities.
Paper proposes a new method for predicting drug interactions using adversarial autoencoders.
Paper proposes an inductive RGCN for few-shot link prediction in drug-repurposing.
PanRep learns universal node embeddings for heterogeneous graphs.
GEFA predicts drug-target affinity using graph neural networks.
Generative model designs drug combinations for improved efficacy and reduced side effects.
The study compares Euclidean and cosine distances in medical drug prescription prediction.
Drug-drug interactions are preventable causes of medical injuries and often result in doctor and emergency room visits. Computational techniques can be used to predict potential drug-drug interactions. We approach the drug-drug interaction prediction problem as a link prediction problem and present two novel methods fo…
Profiling cellular phenotypes from microscopic imaging can provide meaningful biological information resulting from various factors affecting the cells. One motivating application is drug development: morphological cell features can be captured from images, from which similarities between different drug compounds appli…
Exploratory cancer drug studies test multiple tumor cell lines against multiple candidate drugs. The goal in each paired (cell line, drug) experiment is to map out the dose-response curve of the cell line as the dose level of the drug increases. We propose Bayesian Tensor Filtering (BTF), a hierarchical Bayesian model …
POEM predicts drug properties without tuning, outperforming other methods.
CogMol designs novel drug-like molecules for SARS-CoV-2 targets.
DeepGG generates graph distributions for drug discovery and molecular design.
Accurate prediction of drug-target interaction (DTI) is essential for in silico drug design. For the purpose, we propose a novel approach for predicting DTI using a GNN that directly incorporates the 3D structure of a protein-ligand complex. We also apply a distance-aware graph attention algorithm with gate augmentatio…
This paper improves spectral embedding for multipartite networks, revealing latent subspaces and providing consistent node representations.
Recent advances in machine learning have made significant contributions to drug discovery. Deep neural networks in particular have been demonstrated to provide significant boosts in predictive power when inferring the properties and activities of small-molecule compounds. However, the applicability of these techniques …
HiGraphDTI learns drug and target representations from molecular graphs to predict DTIs.
Unified model learns from proteins and ligands for drug design.
Project analyzes drug reviews to predict ratings using machine learning.
Co-Diffusion predicts drug-target affinity by learning latent manifolds and diffusion, improving generalization.
GEN tackles few-shot out-of-graph link prediction in evolving multi-relational graphs.
Monitoring the biomedical literature for cases of Adverse Drug Reactions (ADRs) is a critically important and time consuming task in pharmacovigilance. The development of computer assisted approaches to aid this process in different forms has been the subject of many recent works. One particular area that has shown pro…
Drug-Drug Interactions (DDIs) Extraction refers to the efforts to generate hand-made or automatic tools to extract embedded information from text and literature in the biomedical domain. Because of restrictions in hand-made efforts and their lower speed, Machine-Learning, or Deep-Learning approaches have become more po…
Background: The problem of predicting whether a drug combination of arbitrary orders is likely to induce adverse drug reactions is considered in this manuscript. Methods: Novel kernels over drug combinations of arbitrary orders are developed within support vector machines for the prediction. Graph matching methods are …
Selecting the right drugs for the right patients is a primary goal of precision medicine. In this manuscript, we consider the problem of cancer drug selection in a learning-to-rank framework. We have formulated the cancer drug selection problem as to accurately predicting 1). the ranking positions of sensitive drugs an…
Deep Rule Forests identifies drug-drug and drug-disease interactions causing AKI.
CardiGraphormer uses SSL and GNNs to improve drug discovery.
Text classification on drug SMILES strings yields competitive drug type classification results.
We propose an end-to-end model to predict drug-drug interactions (DDIs) by employing graph-augmented convolutional networks. And this is implemented by combining graph CNN with an attentive pooling network to extract structural relations between drug pairs and make DDI predictions. The experiment results suggest a desi…
Learning low-dimensional embeddings of knowledge graphs is a powerful approach used to predict unobserved or missing edges between entities. However, an open challenge in this area is developing techniques that can go beyond simple edge prediction and handle more complex logical queries, which might involve multiple un…
We present the Network-based Biased Tree Ensembles (NetBiTE) method for drug sensitivity prediction and drug sensitivity biomarker identification in cancer using a combination of prior knowledge and gene expression data. Our devised method consists of a biased tree ensemble that is built according to a probabilistic bi…
Bi-GNN models drug interactions using a bi-level graph approach.
Computational Drug Repositioning (CDR) is the task of discovering potential new indications for existing drugs by mining large-scale heterogeneous drug-related data sources. Leveraging the patient-level temporal ordering information between numeric physiological measurements and various drug prescriptions provided in E…
Predicting and discovering drug-drug interactions (DDIs) is an important problem and has been studied extensively both from medical and machine learning point of view. Almost all of the machine learning approaches have focused on text data or textual representation of the structural data of drugs. We present the first …
Dr.S recommends cancer drugs based on genomic data.
A neural network predicts drug interactions using attention mechanisms.
STNN-DDI predicts drug interactions using substructure-aware neural networks.
HAMN combines CF models to improve drug repositioning.
Network medicine predicts repurposable drugs for COVID-19.
Typical graph embeddings may not capture type-specific bipartite graph features that arise in such areas as recommender systems, data visualization, and drug discovery. Machine learning methods utilized in these applications would be better served with specialized embedding techniques. We propose two embeddings for bip…
Drug resistance is still a major challenge in cancer therapy. Drug combination is expected to overcome drug resistance. However, the number of possible drug combinations is enormous, and thus it is infeasible to experimentally screen all effective drug combinations considering the limited resources. Therefore, computat…
Drug-drug interactions (DDIs) are a major cause of preventable hospitalizations and deaths. Predicting the occurrence of DDIs helps drug safety professionals allocate investigative resources and take appropriate regulatory action promptly. Traditional DDI prediction methods predict DDIs based on the similarity between …
Designing a new drug is a lengthy and expensive process. As the space of potential molecules is very large (10^23-10^60), a common technique during drug discovery is to start from a molecule which already has some of the desired properties. An interdisciplinary team of scientists generates hypothesis about the required…
Representation learning methods that transform encoded data (e.g., diagnosis and drug codes) into continuous vector spaces (i.e., vector embeddings) are critical for the application of deep learning in healthcare. Initial work in this area explored the use of variants of the word2vec algorithm to learn embeddings for m…
Model predicts anti-cancer drug responses using gene and molecular data.
The biological processes involved in a drug's mechanisms of action are oftentimes dynamic, complex and difficult to discern. Time-course gene expression data is a rich source of information that can be used to unravel these complex processes, identify biomarkers of drug sensitivity and predict the response to a drug. H…
Improves drug properties using a novel LLM and reinforcement learning.