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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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06/09/2023
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon
Chemistry and materials science are complex. Recently, there have been g...
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04/04/2023
Deep Learning for Automated Experimentation in Scanning Transmission Electron Microscopy
Machine learning (ML) has become critical for post-acquisition data anal...
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09/30/2022
FAIR for AI: An interdisciplinary, international, inclusive, and diverse community building perspective
A foundational set of findable, accessible, interoperable, and reusable ...
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09/23/2022
funcX: Federated Function as a Service for Science
funcX is a distributed function as a service (FaaS) platform that enable...
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07/01/2022
FAIR principles for AI models, with a practical application for accelerated high energy diffraction microscopy
A concise and measurable set of FAIR (Findable, Accessible, Interoperabl...
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05/02/2022
3D Convolutional Neural Networks for Dendrite Segmentation Using Fine-Tuning and Hyperparameter Optimization
Dendritic microstructures are ubiquitous in nature and are the primary s...
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04/11/2022
Linking Scientific Instruments and HPC: Patterns, Technologies, Experiences
Powerful detectors at modern experimental facilities routinely collect d...
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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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01/12/2021
AI- and HPC-enabled Lead Generation for SARS-CoV-2: Models and Processes to Extract Druglike Molecules Contained in Natural Language Text
Researchers worldwide are seeking to repurpose existing drugs or discove...
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11/30/2020
HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data
Intermolecular and long-range interactions are central to phenomena as d...
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10/16/2020
Towards Online Steering of Flame Spray Pyrolysis Nanoparticle Synthesis
Flame Spray Pyrolysis (FSP) is a manufacturing technique to mass produce...
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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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08/31/2020
The Data Station: Combining Data, Compute, and Market Forces
This paper introduces Data Stations, a new data architecture that we are...
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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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05/07/2020
funcX: A Federated Function Serving Fabric for Science
Exploding data volumes and velocities, new computational methods and pla...
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08/14/2019
Serverless Supercomputing: High Performance Function as a Service for Science
Growing data volumes and velocities are driving exciting new methods acr...
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06/07/2019
Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculations
Recent studies illustrate how machine learning (ML) can be used to bypas...
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11/27/2018