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Научные публикации
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November 28, 2018
A Survey of Multi-task Learning Methods in Chemoinformatics
A Survey of Multi-task Learning Methods in Chemoinformatics
December 27, 2018
Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space
Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space
February 11, 2019
Chemical space exploration guided by deep neural networks
Chemical space exploration guided by deep neural networks
July 19, 2019
3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction
3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction
March 9, 2020
GraphDelta: MPNN Scoring Function for the Affinity Prediction of Protein-Ligand Complexes
GraphDelta: MPNN Scoring Function for the Affinity Prediction of Protein-Ligand Complexes
June 21, 2020
Recommender Systems in Antiviral Drug Discovery
Recommender Systems in Antiviral Drug Discovery
July 20, 2021
Struct2IUPAC — Transformer-Based Artificial Neural Network for the Conversion Between Chemical Notations
Struct2IUPAC — Transformer-Based Artificial Neural Network for the Conversion Between Chemical Notations
November 3, 2021
Exploring Chemical Reaction Space with Reaction Difference Fingerprints and Parametric t-SNE
Exploring Chemical Reaction Space with Reaction Difference Fingerprints and Parametric t-SNE
January 11, 2022
Image2SMILES: Transformer-based Molecular Optical Recognition Engine
Image2SMILES: Transformer-based Molecular Optical Recognition Engine
March 8, 2022
PyFragMS ─ A Web Tool for the Investigation of the Collision-Induced Fragmentation Pathways
PyFragMS ─ A Web Tool for the Investigation of the Collision-Induced Fragmentation Pathways
June 2, 2022
Biphenyl scaffold for the design of NMDA-receptor negative modulators: molecular modeling, synthesis, and biological activity
Biphenyl scaffold for the design of NMDA-receptor negative modulators: molecular modeling, synthesis, and biological activity
April 17, 2024
Expanding Predictive Capacities in Toxicology: Insights from Hackathon-Enhanced Data and Model Aggregation
Expanding Predictive Capacities in Toxicology: Insights from Hackathon-Enhanced Data and Model Aggregation
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