AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection
Article in Scientific Reports.
Publication archive
Publications, datasets, and public writing.
Generated from structured site data and checked against OpenAlex author records for Austin Clyde.
45curated records
53OpenAlex works
19OpenAlex h-index
Featured work
Representative research and public writing.
Curated from the same structured records used for the full archive below.
GenSLMs: Genome-scale language models reveal SARS-CoV-2 evolutionary dynamics
Genome-scale language models for SARS-CoV-2 evolutionary dynamics, recognized with the 2022 ACM Gordon Bell Special Prize.
Large Language Models for Science
Book chapter in Artificial Intelligence for Science.
ChemoGraph: Interactive Visual Exploration of the Chemical Space
Article in Computer Graphics Forum.
AI for science and global citizens
Article in Patterns.
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics
Article in The International Journal of High Performance Computing Applications.
Last generated 2026-06-11. Primary source: OpenAlex author profile. Manual additions cover public essays, public comments, and patents not indexed as standard scholarly works.
2024
Assessing Reusability of Deep Learning-Based Monotherapy Drug Response Prediction Models Trained with Omics Data
Preprints · arXiv (Cornell University)
2024
2024
2023
AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2
Peer-reviewed articles · Journal of Chemical Information and Modeling
2023
AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection
Peer-reviewed articles · Scientific Reports
2023
ChemoGraph: Interactive Visual Exploration of the Chemical Space
Peer-reviewed articles · Computer Graphics Forum
2023
Deep learning methods for drug response prediction in cancer: Predominant and emerging trends
Peer-reviewed articles · Frontiers in Medicine
2023
GenSLMs: Genome-scale language models reveal SARS-CoV-2 evolutionary dynamics
Peer-reviewed articles · The International Journal of High Performance Computing Applications
Genome-scale language models for SARS-CoV-2 evolutionary dynamics, recognized with the 2022 ACM Gordon Bell Special Prize.
2023
Integration of Computational Docking into Anti-Cancer Drug Response Prediction Models
Peer-reviewed articles · Cancers
2023
Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Peer-reviewed articles · Science
2023
Abstract 5380: Systematic evaluation and comparison of drug response prediction models: a case study of prediction generalization across cell lines datasets
Conference proceedings · American Association for Cancer Research Annual Meeting
2023
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats
Conference proceedings · International Conference on Machine Learning and Applications (ICMLA)
2023
2023
DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies
Preprints · arXiv (Cornell University)
2022
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol
Peer-reviewed articles · The International Journal of High Performance Computing Applications
DOIACM Gordon Bell Special Prize finalist 2021
2022
2022
Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action
Peer-reviewed articles · The International Journal of High Performance Computing Applications
2022
Ultrahigh Throughput Protein–Ligand Docking with Deep Learning
Book chapters · Artificial Intelligence in Drug Design / Methods in Molecular Biology
2022
Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks
Workshops · NeurIPS Workshop on AI for Science
2022
Algorithmic Systems Designed to Reduce Polarization Could Hurt Democracy, Not Help It
Essays and public writing · Tech Policy Press
A critique of bridging-based recommender systems and the politics of optimizing civic discourse.
2022
Are Social Media Platforms a Legitimate Component of Democracy?
Essays and public writing · Tech Policy Press
An essay on platform power, legitimacy, and social media as a democratic public sphere.
2022
Equitable Data Engagement and Accountability (87 FR 54269)
Public comments · White House Office of Science and Technology Policy
Public comment on equitable public data, accountability, usability, and civic engagement.
2022
Systems and methods for reinforcement learning molecular modeling
Patents · US Patent Application US20220351808A1
Patent application for reinforcement-learning workflows for molecular modeling.
2022
Artificial Intelligence and High-Performance Computing for Accelerating Structure-Based Drug Discovery
Dissertation · University of Chicago
2021
A cross-study analysis of drug response prediction in cancer cell lines
Peer-reviewed articles · Briefings in Bioinformatics
2021
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics
Peer-reviewed articles · The International Journal of High Performance Computing Applications
DOIACM Gordon Bell Special Prize 2020
2021
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor
Peer-reviewed articles · Journal of Chemical Information and Modeling
2021
SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids
Peer-reviewed articles · Cell stem cell
2021
Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease
Peer-reviewed articles · Journal of Medicinal Chemistry
2021
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads
Conference proceedings · International Conference on Parallel Processing (ICPP)
2021
Learning curves for drug response prediction in cancer cell lines
Conference proceedings · BMC Bioinformatics
2021
2021
Scalable HPC & AI infrastructure for COVID-19 therapeutics
Conference proceedings · Platform for Advanced Scientific Computing (PASC)
2021
Stream-AI-MD: Streaming AI-driven adaptive molecular simulations for heterogeneous computing platforms
Conference proceedings · Platform for Advanced Scientific Computing (PASC)
2021
Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds
Workshops · NeurIPS Workshop on Learning Meaningful Representation of Life
2021
2021
Protein-Ligand Docking Surrogate Models: A SARS-CoV-2 Benchmark for Deep Learning Accelerated Virtual Screening
Preprints · arXiv (Cornell University)
2021
2021
Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery
Preprints · arXiv (Cornell University)
2021
2021
Human-in-the-Loop Systems Are No Panacea for AI Accountability
Essays and public writing · Tech Policy Press
An argument that human review alone cannot make high-risk automated decision systems accountable.
2020
Abstract 36: Virtual screening with deep learning using cancer cell line dose-response data
Peer-reviewed articles · Clinical Cancer Research
2020
A Systematic Approach to Featurization for Cancer Drug Sensitivity Predictions with Deep Learning
Preprints · arXiv (Cornell University)
2020
Regression Enrichment Surfaces: a Simple Analysis Technique for Virtual Drug Screening Models
Preprints · arXiv (Cornell University)
2020
Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release
Preprints · arXiv (Cornell University)