74 citations · 168 across the 8 of their papers we have counts for
8 papers
FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms
Yu Shee, Anthony M. Smaldone, Anton Morgunov +2
Retrosynthesis, the process of deconstructing a target molecule into simpler precursors, is crucial for computer-aided synthesis planning (CASP). Widely adopted tree-search methods…
A Model-Centric Review of Deep Learning for Protein Design
Gregory W. Kyro, Tianyin Qiu, Victor S. Batista
Deep learning has transformed protein design, enabling accurate structure prediction, sequence optimization, and de novo protein generation. Advances in single-chain protein struct…
A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation
Anthony M. Smaldone, Yu Shee, Gregory W. Kyro +4
The success of the self-attention mechanism in classical machine learning models has inspired the development of quantum analogs aimed at reducing computational overhead. Self-atte…
Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries
Anthony M. Smaldone, Yu Shee, Gregory W. Kyro +8
The nexus of quantum computing and machine learning - quantum machine learning - offers the potential for significant advancements in chemistry. This review specifically explores t…
CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability
Gregory W. Kyro, Matthew T. Martin, Eric D. Watt +1
The link between in vitro hERG ion channel inhibition and subsequent in vivo QT interval prolongation, a critical risk factor for the development of arrythmias such as Torsade de P…
ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation
Gregory W. Kyro, Anton Morgunov, Rafael I. Brent +1
The incredible capabilities of generative artificial intelligence models have inevitably led to their application in the domain of drug discovery. Within this domain, the vastness…
Quantum Convolutional Neural Networks for Multi-Channel Supervised Learning
Anthony M. Smaldone, Gregory W. Kyro, Victor S. Batista
As the rapidly evolving field of machine learning continues to produce incredibly useful tools and models, the potential for quantum computing to provide speed up for machine learn…
HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction
Gregory W. Kyro, Rafael I. Brent, Victor S. Batista
Applying deep learning concepts from image detection and graph theory has greatly advanced protein-ligand binding affinity prediction, a challenge with enormous ramifications for b…