Ramil I. Nugmanov

18 papers Journal 17Unranked 1
YearRankTypeTitle / 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