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Journal of Chemical Information and Modeling
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April 8, 2025
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
Yu Shee, Anton Morgunov, Haote Li, et al.
PNAS Nexus
|
May 1, 2024
Kernel-elastic autoencoder for molecular design
Haote Li, Yu Shee, Brandon Allen, et al.
Journal of Chemical Information and Modeling
|
February 18, 2025
T-ALPHA: A Hierarchical Transformer-Based Deep Neural Network for Protein-Ligand Binding Affinity Prediction with Uncertainty-Aware Self-Learning for Protein-Specific Alignment
Gregory W Kyro, Anthony M Smaldone, Yu Shee, et al.
Journal of Chemical Theory and Computation
|
January 6, 2026
FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms
Yu Shee, Anthony M Smaldone, Anton Morgunov, et al.
Journal of Chemical Theory and Computation
|
May 7, 2025
A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation
Anthony M Smaldone, Yu Shee, Gregory W Kyro, et al.
Journal of Chemical Theory and Computation
|
July 31, 2025
Correction to "A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation"
Anthony M Smaldone, Yu Shee, Gregory W Kyro, et al.
The Journal of Organic Chemistry
|
October 10, 2025
EvolvedComplexity as a Total Synthesis Assessment Metric: Strychnine as a Case Study of Scoring Functions
Abbigayle E Cuomo, John-Paul Webster, H Ray Kelly, et al.
Chemical Reviews
|
June 6, 2025
Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries
Anthony M Smaldone, Yu Shee, Gregory W Kyro, et al.
Nature Communications
|
September 9, 2024
Site-specific template generative approach for retrosynthetic planning
Yu Shee, Haote Li, Pengpeng Zhang, et al.
Nature
|
January 19, 2026
Collective intelligence for AI-assisted chemical synthesis
Haote Li, Sumon Sarkar, Wenxin Lu, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
Journal of Chemical Information and Modeling
|
April 8, 2025
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
Yu Shee, Anton Morgunov, Haote Li, et al.
PNAS Nexus
|
May 1, 2024
Kernel-elastic autoencoder for molecular design
Haote Li, Yu Shee, Brandon Allen, et al.
Journal of Chemical Information and Modeling
|
February 18, 2025
T-ALPHA: A Hierarchical Transformer-Based Deep Neural Network for Protein-Ligand Binding Affinity Prediction with Uncertainty-Aware Self-Learning for Protein-Specific Alignment
Gregory W Kyro, Anthony M Smaldone, Yu Shee, et al.
Journal of Chemical Theory and Computation
|
January 6, 2026
FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms
Yu Shee, Anthony M Smaldone, Anton Morgunov, et al.
Journal of Chemical Theory and Computation
|
May 7, 2025
A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation
Anthony M Smaldone, Yu Shee, Gregory W Kyro, et al.
Journal of Chemical Theory and Computation
|
July 31, 2025
Correction to "A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation"
Anthony M Smaldone, Yu Shee, Gregory W Kyro, et al.
The Journal of Organic Chemistry
|
October 10, 2025
EvolvedComplexity as a Total Synthesis Assessment Metric: Strychnine as a Case Study of Scoring Functions
Abbigayle E Cuomo, John-Paul Webster, H Ray Kelly, et al.
Chemical Reviews
|
June 6, 2025
Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries
Anthony M Smaldone, Yu Shee, Gregory W Kyro, et al.
Nature Communications
|
September 9, 2024
Site-specific template generative approach for retrosynthetic planning
Yu Shee, Haote Li, Pengpeng Zhang, et al.
Nature
|
January 19, 2026
Collective intelligence for AI-assisted chemical synthesis
Haote Li, Sumon Sarkar, Wenxin Lu, et al.
Page
of 1