Anton V. Sinitskiy

Northeastern University — United States

Computer Science · Physical Sciences

15h-index835citations50works2.72yr avg
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Research Topics

Computational Drug Discovery Methods(11), Protein Structure and Dynamics(8), Neuroscience and Neuropharmacology Research(7), Machine Learning in Materials Science(7), Receptor Mechanisms and Signaling(6)

Publications50 total

Automating Research Intelligence: Advanced-AI-Generated vs Manually Designed Pipelines
2026Open Access
Can AI Conduct Autonomous Scientific Research? Case Studies on Two Real-World Tasks
2026Open Access
SLOGEN: A Structure-based Lead Optimization Model Unifying Fragment Generation and Screening
2025Open Access
Evolutionary Tree in Chemical Space of Natural Products
2025Open Access
Fe‐Triazolate Metal–Organic Frameworks as Water Oxidation Catalysts with Dual Photoanode Functionality
Angewandte Chemie·2025Open Access
Fe‐Triazolate Metal–Organic Frameworks as Water Oxidation Catalysts with Dual Photoanode Functionality
Angewandte Chemie International Edition·2025· 1 citedOpen Access
Case Study of Using AI as Co-Pilot in Biotech Research: Functional Network Analysis of Invasive Cancer
2025· 1 citedOpen Access
Computational model of primitive nervous system controlling chemotaxis in early multicellular heterotrophs
2024Open Access
Simplest Model of Nervous System. IV. General Solution
2024· 1 citedOpen Access
Simplest Model of Nervous System. III. Partial Optimization
2024· 2 citedOpen Access
Predictive Minisci late stage functionalization with transfer learning
Nature Communications·2024· 25 citedOpen Access
New Restrictions on AI from Physics: The Most Reliable Way to Predict AGI future?
2023· 1 citedOpen Access
Making Sense of Neural Networks in the Light of Evolutionary Optimization
2023· 7 citedOpen Access
Simplest Model of Nervous System. II. Evolutionary Optimization
2023· 6 citedOpen Access
Simplest Model of Nervous System. I. Formalism
2023· 7 citedOpen Access
Predictive Minisci and P450 Late Stage Functionalization with Transfer Learning
2023· 2 citedOpen Access
Predictive Minisci and P450 Late Stage Functionalization with Transfer Learning
Research Square (Research Square)·2023Open Access
Predictive Minisci and P450 Late Stage Functionalization with Transfer Learning
2023· 3 citedOpen Access
Can We Quickly Learn to “Translate” Bioactive Molecules with Transformer Models?
Journal of Chemical Information and Modeling·2023· 18 cited
Predictive Minisci and P450 Late Stage Functionalization with Transfer Learning
2022· 4 citedOpen Access
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Frequent Co-authors

Vijay S. Pande(15), Gregory A. Voth(10), Usa Reilly(6), Emma King‐Smith(5), Felix A. Faber(5), Qingyi Yang(5), Бо Лю(5), Dennis Hyek(5), Alpha A. Lee(5), Nathaniel Stanley(3), David H. Hackos(3), Jesse E. Hanson(3), Benjamin D. Sellers(3), Chi-Jui Feng(3), Andrei Tokmakoff(3), James F. Dama(2), Glen M. Hocky(2), Joseph L. Baker(2), Michael J. Bradley(2), Enrique M. De La Cruz(2)