Kangway V. Chuang

Computer Science · Physical Sciences

12h-index1.3kcitations35works3.82yr avg
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Research Topics

Computational Drug Discovery Methods(11), Chemical Synthesis and Analysis(7), Machine Learning in Materials Science(6), Protein Structure and Dynamics(5), AI in cancer detection(5)

Publications35 total

Publisher Correction: Deep-learning-based virtual screening of antibacterial compounds
Nature Biotechnology·2025Open Access
Deep-learning-based virtual screening of antibacterial compounds
Nature Biotechnology·2025· 2 cited
Similarity-Quantized Relative Difference Learning for Improved Molecular Activity Prediction
arXiv (Cornell University)·2025Open Access
Efficient Fine-Tuning of Single-Cell Foundation Models Enables Zero-Shot Molecular Perturbation Prediction
arXiv (Cornell University)·2024· 1 citedOpen Access
A high-throughput phenotypic screen combined with an ultra-large-scale deep learning-based virtual screening reveals novel scaffolds of antibacterial compounds
2024· 4 citedOpen Access
CREMP: Conformer-rotamer ensembles of macrocyclic peptides for machine learning
Scientific Data·2024· 12 citedOpen Access
Proximity Graph Networks: Predicting Ligand Affinity with Message Passing Neural Networks
Journal of Chemical Information and Modeling·2024· 9 citedOpen Access
Proximity Graph Networks: Predicting Ligand Affinity with Message Passing Neural Networks
2024· 2 citedOpen Access
CREMP: Conformer-rotamer ensembles of macrocyclic peptides for machine learning
arXiv (Cornell University)·2023· 1 citedOpen Access
CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning
2023Open Access
CREMP: Conformer-rotamer ensembles of macrocyclic peptides for machine learning
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
CREMP: Conformer-rotamer ensembles of macrocyclic peptides for machine learning
Zenodo (CERN European Organization for Nuclear Research)·2023· 2 citedOpen Access
Improving Graph Generation by Restricting Graph Bandwidth
arXiv (Cornell University)·2023Open Access
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning
arXiv (Cornell University)·2022· 1 citedOpen Access
Attention-Based Learning on Molecular Ensembles
arXiv (Cornell University)·2020· 5 citedOpen Access
Learning Molecular Representations for Medicinal Chemistry
Journal of Medicinal Chemistry·2020· 210 citedOpen Access
Interpretable classification of Alzheimer’s disease pathologies with a convolutional neural network pipeline
Nature Communications·2019· 215 citedOpen Access
Comment on “Predicting reaction performance in C–N cross-coupling using machine learning”
Science·2018· 143 citedOpen Access
Data For: Tang Et Al., Interpretable Classification Of Alzheimer'S Disease Pathologies With A Convolutional Neural Network Pipeline. Biorxiv 2018.
Zenodo (CERN European Organization for Nuclear Research)·2018Open Access
Data For: Tang Et Al., Interpretable Classification Of Alzheimer'S Disease Pathologies With A Convolutional Neural Network Pipeline. Biorxiv 2018.
Zenodo (CERN European Organization for Nuclear Research)·2018Open Access
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Frequent Co-authors

Michael J. Keiser(11), Sarah E. Reisman(11), Tommaso Biancalani(7), Colin A. Grambow(6), Gabriele Scalia(6), Ziqi Tang(5), Lee‐Way Jin(5), Laurel Beckett(5), Brittany N. Dugger(5), Hayley Weir(5), Charles DeCarli(4), Madeleine E. Kieffer(4), Christian N. Cunningham(4), Nathaniel Diamant(4), Tommaso Biancalani(4), Raul Navarro(3), Steven T. Rutherford(3), Ziqing Lu(3), Kerry R. Buchholz(3), Nicholas J. Skelton(3)