Ramil I. Nugmanov

18 papers Journal 17Unranked 1

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Benchmarking molecular conformer augmentation with context-enriched training: graph-based transformer versus GNN models. J. Cheminformatics Cecile Valsecchi, Jose A. Arjona-Medina, Natalia Dyubankova, Ramil I. Nugmanov
2025	J	`jnl`	Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modeling. J. Cheminformatics Alessio Fallani, Ramil I. Nugmanov, Jose A. Arjona-Medina, Jörg Kurt Wegner, Alexandre Tkatchenko, Kostiantyn Chernichenko
2024	J	`jnl`	Analysis of Atom-level pretraining with Quantum Mechanics (QM) data for Graph Neural Networks Molecular property models. CoRR Jose A. Arjona-Medina, Ramil I. Nugmanov
2024	—	`conf`	Atom-Level Quantum Pretraining Enhances the Spectral Perception of Molecular Graphs in Graphormer. AIDD@ICANN Alessio Fallani, José Antonio Arjona-Medina, Konstantin Chernichenko, Ramil I. Nugmanov, Jörg Kurt Wegner, Alexandre Tkatchenko
2024	J	`jnl`	PaCh (Packed Chemicals): Computationally Effective Binary Format for Chemical Structure Encoding. J. Chem. Inf. Model. Ramil I. Nugmanov
2024	J	`jnl`	Pretraining Graph Transformers with Atom-in-a-Molecule Quantum Properties for Improved ADMET Modeling. CoRR Alessio Fallani, Ramil I. Nugmanov, Jose A. Arjona-Medina, Jörg Kurt Wegner, Alexandre Tkatchenko, Kostiantyn Chernichenko
2024	J	`jnl`	ReacLLaMA: Merging chemical and textual information in chemical reactivity AI models. CoRR Aline Hartgers, Ramil I. Nugmanov, Kostiantyn Chernichenko, Jörg Kurt Wegner
2023	J	`jnl`	Correction: Global reactivity models are impactful in industrial synthesis applications. J. Cheminformatics Paulo Neves, Kelly McClure, Jonas Verhoeven, Natalia Dyubankova, Ramil I. Nugmanov, Andrey Gedich, Sairam Menon, Zhicai Shi, Jörg K. Wegner
2023	J	`jnl`	Global reactivity models are impactful in industrial synthesis applications. J. Cheminformatics Paulo Neves, Kelly McClure, Jonas Verhoeven, Natalia Dyubankova, Ramil I. Nugmanov, Andrey Gedich, Sairam Menon, Zhicai Shi, Jörg K. Wegner
2022	J	`jnl`	Bidirectional Graphormer for Reactivity Understanding: Neural Network Trained to Reaction Atom-to-Atom Mapping Task. J. Chem. Inf. Model. Ramil I. Nugmanov, Natalia Dyubankova, Andrey Gedich, Jörg Kurt Wegner
2022	J	`jnl`	CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data. J. Chem. Inf. Model. Timur Gimadiev, Ramil I. Nugmanov, Aigul Khakimova, Adeliya Fatykhova, Timur I. Madzhidov, Pavel Sidorov, Alexandre Varnek
2021	J	`jnl`	Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data. J. Chem. Inf. Model. Timur Gimadiev, Ramil I. Nugmanov, Dinar Batyrshin, Timur I. Madzhidov, Satoshi Maeda, Pavel Sidorov, Alexandre Varnek
2021	J	`jnl`	QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach. J. Chem. Inf. Model. Dmitry V. Zankov, Mariia Matveieva, Aleksandra V. Nikonenko, Ramil I. Nugmanov, Igor I. Baskin, Alexandre Varnek, Pavel G. Polishchuk, Timur I. Madzhidov
2019	J	`jnl`	CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing. J. Chem. Inf. Model. Ramil I. Nugmanov, Ravil N. Mukhametgaleev, Tagir Akhmetshin, Timur Gimadiev, Valentina A. Afonina, Timur I. Madzhidov, Alexandre Varnek
2019	J	`jnl`	Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules. J. Chem. Inf. Model. Dmitry V. Zankov, Timur I. Madzhidov, Asima I. Rakhimbekova, Timur Gimadiev, Ramil I. Nugmanov, Marina A. Kazymova, Igor I. Baskin, Alexandre Varnek
2018	J	`jnl`	Assessment of tautomer distribution using the condensed reaction graph approach. J. Comput. Aided Mol. Des. Timur Gimadiev, Timur I. Madzhidov, Ramil I. Nugmanov, Igor I. Baskin, Igor S. Antipin, Alexandre Varnek
2017	J	`jnl`	Structure-reactivity modeling using mixture-based representation of chemical reactions. J. Comput. Aided Mol. Des. Pavel G. Polishchuk, Timur I. Madzhidov, Timur Gimadiev, Andrey Bodrov, Ramil I. Nugmanov, Alexandre Varnek
2016	J	`jnl`	Automatized Assessment of Protective Group Reactivity: A Step Toward Big Reaction Data Analysis. J. Chem. Inf. Model. Arkadii I. Lin, Timur I. Madzhidov, Olga Klimchuk, Ramil I. Nugmanov, Igor S. Antipin, Alexandre Varnek