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When Do Quantum Mechanical Descriptors Help Graph Neural Networks to Predict Chemical Properties?
3个月前
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The Properties of Known Drugs. 1. Molecular Frameworks
3个月前
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3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information
4个月前
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Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mechanism
4个月前
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Solubility Challenge: Can You Predict Solubilities of 32 Molecules Using a Database of 100 Reliable Measurements?
4个月前
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Machine learning for molecular and materials science
4个月前
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The use of characteristic volumes to measure cavity terms in reversed phase liquid chromatography
4个月前
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Scales of solute hydrogen-bonding: their construction and application to physicochemical and biochemical processes
4个月前
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COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids
4个月前
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Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena
4个月前
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