New method predicts cancer drug rankings based on genomic data.
problem Selecting the right drugs for cancer patients.
method pLETORg method that predicts drug ranking structures using latent vectors.
result pLETORg significantly outperforms state-of-the-art methods in prioritizing new sensitive drugs.
Enhances detection of adverse drug events using diverse healthcare record data.
problem Detecting adverse drug events from mixed data types in electronic health records.
method Aggregate diagnosis codes, drug codes, and lab measurements; use recursive feature selection.
result Significant improvement in AUC using additional features, statistically significant.
CogMol designs novel drug-like molecules for SARS-CoV-2 targets.
problem Designing efficient drugs for novel viral proteins.
method End-to-end framework combining VAE, controlled sampling, and predictors.
result Highly selective and affinity molecules for SARS-CoV-2 targets.
A key goal of computational personalized medicine is to systematically utilize genomic and other molecular features of samples to predict drug responses for a previously unseen sample. Such predictions are valuable for developing hypotheses for selecting therapies tailored for individual patients. This is especially va…
Dr.S recommends cancer drugs based on genomic data.
problem Personalizing cancer treatments using genomic information.
method Machine learning to identify optimal drug-gene associations.
result Developed a Drug Recommendation System (Dr.S) for cancer cell lines.
A method selects candidates based on predictions with statistical control.
problem Screening candidates for resource-intensive steps like hiring or drug discovery.
method Wraps around any prediction model to produce a subset of candidates with controlled false selection rate.
result Empirically demonstrates selection of candidates whose predictions exceed a data-dependent threshold.
Optimal algorithm selects biological models without prior info.
problem Determining the correct biological model without prior knowledge.
method Systems biology models and likelihood-free inference.
result Improved model selection performance over conventional methods.
RobKMR improves robustness in multi-omics data analysis for osteoporosis biomarker discovery.
problem Sensitivity to adversarial outliers and lack of comprehensive multi-omics data integration.
method RobKMR, a non-linear M-estimator-based approach using robust kernel centered Gram matrix and robust score test.
result Selected biomarkers (DKK1, MTND5, FASTKD2) significantly bond with four drugs for osteoporosis.
Deep learning predicts personalized drug responses from medical data.
problem Predicting personalized drug responses from medical data.
method Deep learning algorithms applied to large datasets.
result Deep learning improves prediction of personalized drug responses.
Unified model learns from proteins and ligands for drug design.
problem Disjoint data sources and modeling assumptions limit joint use of structure- and ligand-based drug design.
method Contrastive Geometric Learning for Unified Computational Drug Design (ConGLUDe)
result Unified model achieves competitive zero-shot virtual screening performance and state-of-the-art ligand-conditioned pocket selection.
The paper addresses selection bias in conformal prediction for focal units.
problem Selection bias in marginally valid conformal prediction intervals for focal units.
method A general framework for constructing selection-conditional coverage prediction sets.
result Efficient methods for various selection rules with exact finite-sample coverage.
A new RL framework optimizes drug-like molecules synthetically.
problem Optimizing drug-like molecules for specific criteria.
method Deep Reinforcement Learning framework for chemical space optimization.
result Outperforms existing methods in pharmacological optimization.
BB-FDR boosts power and controls FDR in multi-experiment studies.
problem Analyzing large-scale, multi-experiment studies for statistical significance.
method Empirical-Bayes method using deep neural networks and black box models.
result BB-FDR outperforms competing methods in discovering significant outcomes and selecting key variables.
Mol-CycleGAN generates optimized molecules with similar structure.
problem Designing molecules with desired properties is challenging.
method CycleGAN-based model that generates optimized compounds with high structural similarity.
result Significantly outperforms previous results in optimizing penalized logP of drug-like molecules.
POEM predicts drug properties without tuning, outperforming other methods.
problem Predicting drug properties from molecular structures efficiently.
method POEM combines multiple molecular representations without hyperparameter tuning.
result POEM outperforms industry-standard methods across 17 tasks.
Framework evaluates AI proposals for drug discovery, finds no LLM advantage.
problem No principled framework exists for evaluating AI-guided scientific selection under budget constraints.
method Formally verified metric (BSDS/DQS) penalizes false discoveries and excessive abstention.
result LLMs provide no marginal value over existing classifiers in drug discovery.
OptCS optimizes model selection after conformal inference, controlling FDR and power loss.
problem Challenges in model selection for conformal inference, especially when limited labeled data and many model choices are available.
method OptCS framework that allows valid statistical testing after flexible data-driven model optimization, using novel multiple testing procedures.
result Valid conformal p-values constructed despite substantial data reuse, maintaining FDR control.
Study improves neural network calibration for drug discovery.
problem Improper calibration of neural network predictions in drug discovery.
method Compared different metrics for model hyperparameter tuning and proposed Bayesian Linear Probing (BLP) method.
result Bayesian Linear Probing (BLP) improves model calibration and accuracy.
Improved differentially private drug sensitivity prediction using compact representations.
problem Challenges in differentially private machine learning with genomic data.
method Representation learning using variational autoencoders, PCA, and random projection.
result Variational autoencoders provide the most accurate predictions for differentially private drug sensitivity prediction.
New methods predict drug interactions using drug co-medication patterns and graph matching.
problem Predicting adverse drug reactions from drug combinations.
method Developed novel kernels over drug combinations using support vector machines and graph matching to measure similarities.
result Achieved an AUC of 0.912 on a real-world dataset.
A new drug embedding method using hierarchical drug relations and chemical structures.
problem Learning accurate drug representations from chemical structures and hierarchies.
method Semi-supervised drug embedding using VAE in hyperbolic space.
result The method accurately places drugs in a hierarchy and predicts side-effects.
Deep knockoffs refine model-X knockoffs for arbitrary data.
problem Arbitrary and unspecified data distributions in machine learning.
method Iterative refinement of knockoffs using deep generative models.
result Flexible and model-free statistical tool for controlled variable selection.
Exact selective inference with randomization for Gaussian regression models.
problem Exact selective inference in Gaussian regression models.
method Introduces a pivot for exact selective inference with randomization, reducing the problem to a bivariate truncated Gaussian distribution.
result Our pivot leads to exact inference and produces narrower confidence intervals than related methods.
Study improves drug prediction accuracy for pharmacokinetic parameters.
problem Limited accuracy in predicting pharmacokinetic parameters.
method Integrated transfer learning and multitask learning approach.
result Improved model generalization and predictive ability.
New method predicts drug interactions from drug images.
problem Predicting drug interactions from molecular structures.
method Siamese neural network using drug structure images.
result First work predicting DDIs from drug images.
Graph-augmented CNN predicts drug interactions with high accuracy.
problem Predicting drug-drug interactions (DDIs) with high accuracy.
method Combining graph CNN with an attentive pooling network to extract structural relations between drug pairs.
result Desirable performance with ROC 0.988, F1-score 0.956, and AUPR 0.986.
Models predict drug interactions with high accuracy.
problem Detecting drug-drug interactions to prevent medical injuries.
method Artificial neural networks and graph similarity measures.
result Models achieve high accuracy in predicting drug interactions.
Deep Rule Forests identifies drug-drug and drug-disease interactions causing AKI.
problem Identifying drug-drug and drug-disease interactions leading to AKI.
method Deep Rule Forests (DRF) algorithm discovering rules from multilayer tree models.
result DRF model outperforms other algorithms in prediction accuracy and interpretability.
CardiGraphormer uses SSL and GNNs to improve drug discovery.
problem Challenges in drug discovery due to combinatorial chemical space and limited approved drugs.
method Combines self-supervised learning, Graph Neural Networks, and Cardinality Preserving Attention.
result Enhanced predictive performance and interpretability in drug discovery.
NetBiTE predicts drug sensitivity and identifies biomarkers in cancer.
problem Predicting drug sensitivity and identifying biomarkers in cancer.
method NetBiTE combines prior knowledge and gene expression data using a biased tree ensemble approach.
result NetBiTE outperforms RF in predicting IC50 drug sensitivity for drugs targeting membrane receptor pathways.
Method learns drug-disease representations for repositioning opportunities.
problem Identifying new uses for existing drugs.
method Multi-relation unsupervised graph embedding model.
result Superior prediction performance in repositioning opportunities.
Text classification on drug SMILES strings yields competitive drug type classification results.
problem Classifying drug types using conventional text classification methods.
method Treated drug SMILES as sentences and applied basic NLP methods for classification.
result Competitive drug type classification results achieved.
Novel model predicts anticancer compound sensitivity with high accuracy and interpretability.
problem Predicting anticancer compound sensitivity with high accuracy and interpretability.
method Multimodal attention-based convolutional encoder using SMILES, gene expression profiles, and protein-protein interaction networks.
result The model significantly outperforms baseline models and demonstrates high interpretability.
Bi-GNN models drug interactions using a bi-level graph approach.
problem Predicting drug-drug interactions using machine learning.
method Bi-level graph neural networks that consider both interaction graph and representation graphs of drugs.
result Bi-GNN model improves DDI prediction accuracy compared to existing methods.
Algorithm generates new drug molecules from prototypes, showing diversity and validity.
problem Designing new drugs from existing prototypes is expensive and time-consuming.
method Conditional Diversity Networks (CDN) for unsupervised generation of drug molecules.
result Generated molecules are valid and significantly different from prototypes, including FDA-approved drugs.
Proposes mCS for multivariate selection with FDR control.
problem Selecting high-quality candidates from multivariate datasets.
method Introduces regional monotonicity and multivariate nonconformity scores.
result Significantly improves selection power with FDR control.
MuLFA predicts drug interactions more accurately than existing methods.
problem Improving drug safety by predicting drug interactions.
method Proposes MuLFA, a factorization autoencoder that models nonlinear interactions between drug pairs.
result MuLFA outperforms state-of-the-art methods in predicting drug interactions.
Visualizes 3D CNNs for protein-ligand scoring.
problem Interpreting complex neural network decisions for protein-ligand scoring.
method Three visualization methods for 3D CNNs, including filters and weights.
result Visualizations aid in tuning and designing neural networks.
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…
Predict drug-drug side effects using co-attention neural network.
problem Early detection of polypharmacy side effects in drug combinations.
method Co-attention neural network architecture for DDI prediction.
result State-of-the-art results on predicting side effects from drug types and structures.
GENN predicts drug interactions by modeling correlations between link labels.
problem Predicting drug-drug interactions with consideration of link type correlations.
method GENN uses graph energy neural networks to model link type correlations in DDI prediction.
result GENN outperforms baseline models by 13.77% and 5.01% in PR-AUC on two real-world datasets.
Deep learning predicts synergistic drug combinations from multi-omics data.
problem Predicting effective drug combinations to overcome cancer drug resistance.
method AuDNNsynergy model integrating gene expression, copy number, genetic mutation data and drug properties.
result AuDNNsynergy model outperforms state-of-the-art approaches.
A neural network predicts drug interactions using attention mechanisms.
problem Predicting drug-drug interactions from massive combinations of drugs.
method Siamese self-attention multi-modal neural network integrating drug characteristics.
result The model achieves AUPR scores ranging from 0.77 to 0.92 on various benchmark datasets.
STNN-DDI predicts drug interactions using substructure-aware neural networks.
problem Predicting drug-drug interactions (DDIs) to avoid side effects in poly-drug treatments.
method Designing a novel Substructure-ware Tensor Neural Network (STNN-DDI) that learns a 3-D tensor of substructure-substructure interactions.
result Significant improvement in AUC, AUPR, Accuracy, and Precision compared to state-of-the-art models.
HAMN combines CF models to improve drug repositioning.
problem Efficient drug repositioning with cold start problem.
method Hybrid Attentional Memory Network (HAMN) integrating memory and attention mechanisms.
result HAMN outperforms other models in drug repositioning tasks.
Network medicine predicts repurposable drugs for COVID-19.
problem Identifying effective drugs for SARS-CoV-2 infections quickly.
method Artificial intelligence, network diffusion, and network proximity algorithms.
result A multimodal approach combining predictions from multiple algorithms outperforms individual methods.
AI enhances personalized drug development and decision-making in pharma.
problem Traditional drug development lacks personalized treatment plans.
method Application of AI in drug discovery, clinical trials, and post-marketing assessment.
result AI improves personalized medicine, optimizing health outcomes.
Bayesian model for cancer drug studies maps dose-response curves.
problem Mapping dose-response curves in cancer drug studies.
method Bayesian Tensor Filtering (BTF) with low-dimensional embeddings and structured shrinkage priors.
result BTF outperforms state-of-the-art methods in cancer drug studies.