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Category:All Headlines World & Geopolitics Markets & Economy Tech & AI PoliticsSearch results for: "Interpretable QSAR models" (30 stories)

Interpretable QSAR models for acute oral toxicity via tuned XGBoost and hybrid data sampling techniques

Lead StoryNaturetech

Apr 20

Interpretable QSAR models for acute oral toxicity via tuned XGBoost and hybrid data sampling techniques

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5hZG1KZzJKZUN6RFJTSnMySHJfc2F2bDdIanFiS1BFeVNXdnU5OTBDZGk0eVV5bWdtV0NvQmdSVUFiTkg2NDF0dmF4Q0Z3OXNKTG5sa0x4dVFDU0l5S0dz?oc=5" target="_blank">Interpretable QSAR models for acute oral toxicity via tuned XGBoost and hybrid data sampling techniques</a>&nbsp;&nbsp;Nature

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Search Results for "Interpretable QSAR models"

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Building a Scaffold-Split Random Forest QSAR Co-Scientist for EGFR Inhibitor Discovery Using ChEMBL, RDKit, SHAP, and BRICS

MarkTechPostgeneral

Jul 6

Building a Scaffold-Split Random Forest QSAR Co-Scientist for EGFR Inhibitor Discovery Using ChEMBL, RDKit, SHAP, and BRICS

<a href="https://news.google.com/rss/articles/CBMi8wFBVV95cUxOVkVPakxrZzVEQ3dsQkRSSjJ1NFpFQ3huckZDNmxXQ1VMV3pfQS1LQ3I1OFMtTUFOX1llZkVyRVdpMmx1enNBWVpjWmVWaG9BaFBBQzg5OWVFZlJGc1pxUjlqRUlZV3dHUktNTE1HZ0JDOVA3YThCbTlFZ1ZGcW1QM2NOUERyQ0pWNFZ0VWZ6dnpsQlNvOWhDeHd1eE43b2ltYTVySExJeF84UlFwU01YUDdoQWZIMG5xUG43amFKZUhmSVdPZkduMnBwdUFHZjVHN2hiZXl0UDIxUnk5Sk5MbWktUWF0cnhNLXNCU2k5MTJsOG_SAfgBQVVfeXFMTzQ1YXFhMUdlb1pPUlJ3ZnAwTV9IS3BoTjJTR1pIdVB5VktOTFNkb2NDVG5hN2tyM0hSR0VCSnhsa0E1bUUxTHUzQlJtWUhKUzdvTmxxYkJDdHZkNXJ6MmpkUkZmMkdGeS1oM1IyY2NZNlotZFZTa1h3VzdULTFac0t1ajFyRjRYbkpQWFVXeHY2c1dZTU9YdnVIVW1PS3UydEM2Ti1SYnNpMWluXzdQaUZNMDRjN25aeVFVRWU3ZEJLTXB4dWlCb1ZHMVh2dE0zSVF6QS1mNVJnbF9YNUlzN0dQNHU5d2RPSFZZbjEzYlJQTDJVQ2E0LWw?oc=5" target="_blank">Building a Scaffold-Split Random Forest QSAR Co-Scientist for EGFR Inhibitor Discovery Using ChEMBL, RDKit, SHAP, and BRICS</a>&nbsp;&nbsp;MarkTechPost

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Interpretable QSAR models for acute oral toxicity via tuned XGBoost and hybrid data sampling techniques

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Search Results for "Interpretable QSAR models"

Building a Scaffold-Split Random Forest QSAR Co-Scientist for EGFR Inhibitor Discovery Using ChEMBL, RDKit, SHAP, and BRICS

Interpretable machine learning rationalizes carbonic anhydrase inhibition via conformal and counterfactual prediction

Interpretable graph neural networks for predicting drug activity in triple-negative breast cancer using scaffold-based splits

Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery

Interpretable molecular encodings and representations for machine learning tasks

Recent advances in AI-based toxicity prediction for drug discovery

Determinants of protein corona adsorption and abundance revealed by interpretable machine learning across nanoparticle systems

Accelerating supercritical pharmaceutical formulation via interpretable data-driven prediction of drug solubility

Topological regression as an interpretable and efficient tool for quantitative structure-activity relationship modeling

An interpretable machine learning model predicts the interactive and cumulative risks of different environmental chemical exposures on depression

Safe-by-redesign guidance for toxic industrial chemicals using explainable artificial intelligence: Introducing the DETOX-QSAR model

SMILES-based QSAR analysis of carbamate derivatives targeting butyrylcholinesterase

Human interpretable structure-property relationships in chemistry using explainable machine learning and large language models

DeepEGFR a graph neural network for bioactivity classification of EGFR inhibitors

Prediction of reproductive and developmental toxicity using an attention and gate augmented graph convolutional network

A self-conformation-aware pre-training framework for molecular property prediction with substructure interpretability

Toward a general and interpretable umami taste predictor using a multi-objective machine learning approach

Reaction performance prediction with an extrapolative and interpretable graph model based on chemical knowledge

A quantitative study of cytotoxic compounds using graph based descriptors and machine learning

KidneyTox_v1.0 enables explainable artificial intelligence prediction of nephrotoxicity in small molecules

A novel interpretable machine learning model approach for the prediction of TiO

Control and Carbon Reduction Revealed by Interpretable Machine Learning Methods

Forecasting the strength of preplaced aggregate concrete using interpretable machine learning approaches

Will we ever be able to accurately predict solubility? - Scientific Data

Interpretable machine learning classifies β-lactamase subclasses and prioritizes boundary variants for antimicrobial resistance surveillance

Interpretable deep recommender system model for prediction of kinase inhibitor efficacy across cancer cell lines

Estimation of compressive strength of waste concrete utilizing fly ash/slag in concrete with interpretable approaches: optimization and graphical user interface (GUI)

FormulaFeatures: A Tool to Generate Highly Predictive Features for Interpretable Models

Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking