GCLmf: A Novel Molecular Graph Contrastive Learning Framework Based on Hard Negatives and Application in Toxicity Prediction**.
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400169
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- Article
Works matching IS 18681743 AND DT 2025 AND VI 44 AND IP 1
Results: 17
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Improving Molecular Design with Direct Inverse Analysis of QSAR/QSPR Model.
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400227
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- Article
3
Structural Insight on the Selectivity of Calyx[4]Arene‐Based Inhibitors of Mg<sup>2+−</sup>Dependent Atp‐Hydrolases.
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400200
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- Article
4
Simple User‐Friendly Reaction Format.
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400361
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- Article
5
Cover Picture: (Mol. Inf. 1/2025).
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202580101
- Publication type:
- Article
6
Chemography‐guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst.
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400063
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- Article
7
Ultra‐Large Virtual Screening: Definition, Recent Advances, and Challenges in Drug Design.
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400305
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- Publication type:
- Article
8
The Chemical Space Spanned by Manually Curated Datasets of Natural and Synthetic Compounds with Activities against SARS‐CoV‐2.
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400293
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- Article
9
From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization.
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400265
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- Article
10
A Topology‐Enhanced Multi‐Viewed Contrastive Approach for Molecular Graph Representation Learning and Classification.
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400252
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- Article
11
Protein Binding Site Representation in Latent Space.
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400205
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- Article
12
Navigating a 1E+60 Chemical Space of Peptide/Peptoid Oligomers.
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400186
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- Article
13
Interpret Gaussian Process Models by Using Integrated Gradients.
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400051
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- Article
14
Active learning approaches in molecule pKi prediction.
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400154
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- Article
15
GDMol: Generative Double‐Masking Self‐Supervised Learning for Molecular Property Prediction.
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400146
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- Article
16
Extended Activity Cliffs‐Driven Approaches on Data Splitting for the Study of Bioactivity Machine Learning Predictions.
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- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400054
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- Publication type:
- Article
17
Structural and Dynamic Assessment of Disease‐Causing Mutations for the Carnitine Transporter OCTN2.
- Published in:
- Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400002
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- Article