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08/25/2023
Linking the Dynamic PicoProbe Analytical Electron-Optical Beam Line / Microscope to Supercomputers
The Dynamic PicoProbe at Argonne National Laboratory is undergoing upgra...
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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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01/10/2023
On the Robustness of AlphaFold: A COVID-19 Case Study
Protein folding neural networks (PFNNs) such as AlphaFold predict remark...
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11/04/2022
Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks
The process of screening molecules for desirable properties is a key ste...
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09/09/2021
Protein Folding Neural Networks Are Not Robust
Deep neural networks such as AlphaFold and RoseTTAFold predict remarkabl...
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08/29/2021
CrossedWires: A Dataset of Syntactically Equivalent but Semantically Disparate Deep Learning Models
The training of neural networks using different deep learning frameworks...
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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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04/10/2021
Achieving 100X faster simulations of complex biological phenomena by coupling ML to HPC ensembles
The use of ML methods to dynamically steer ensemble-based simulations pr...
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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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12/01/2020
Artificial intelligence techniques for integrative structural biology of intrinsically disordered proteins
We outline recent developments in artificial intelligence (AI) and machi...
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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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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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09/17/2019