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08/18/2023
Towards a Modular Architecture for Science Factories
Advances in robotic automation, high-performance computing (HPC), and ar...
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04/06/2023
Causal Discovery and Optimal Experimental Design for Genome-Scale Biological Network Recovery
Causal discovery of genome-scale networks is important for identifying p...
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11/27/2021
Learning from learning machines: a new generation of AI technology to meet the needs of science
We outline emerging opportunities and challenges to enhance the utility ...
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06/13/2021
Protein-Ligand Docking Surrogate Models: A SARS-CoV-2 Benchmark for Deep Learning Accelerated Virtual Screening
We propose a benchmark to study surrogate model accuracy for protein-lig...
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05/01/2021
Neko: a Library for Exploring Neuromorphic Learning Rules
The field of neuromorphic computing is in a period of active exploration...
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03/11/2021
Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds
Molecules have seemed like a natural fit to deep learning's tendency to ...
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03/04/2021
Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers
The race to meet the challenges of the global pandemic has served as a r...
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11/25/2020
Learning Curves for Drug Response Prediction in Cancer Cell Lines
Motivated by the size of cell line drug sensitivity data, researchers ha...
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10/20/2020
Scalable HPC and AI Infrastructure for COVID-19 Therapeutics
COVID-19 has claimed more 1 million lives and resulted in over 40 millio...
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10/13/2020
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads
The drug discovery process currently employed in the pharmaceutical indu...
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06/01/2020
Regression Enrichment Surfaces: a Simple Analysis Technique for Virtual Drug Screening Models
We present a new method for understanding the performance of a model in ...
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05/28/2020
Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release
Researchers across the globe are seeking to rapidly repurpose existing d...
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05/11/2020
Deep Medical Image Analysis with Representation Learning and Neuromorphic Computing
We explore three representative lines of research and demonstrate the ut...
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04/30/2020
A Systematic Approach to Featurization for Cancer Drug Sensitivity Predictions with Deep Learning
By combining various cancer cell line (CCL) drug screening panels, the s...
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09/01/2019
Scalable Reinforcement-Learning-Based Neural Architecture Search for Cancer Deep Learning Research
Cancer is a complex disease, the understanding and treatment of which ar...
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04/29/2018
Precision Medicine as an Accelerator for Next Generation Cognitive Supercomputing
In the past several years, we have taken advantage of a number of opport...
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07/05/2016