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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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05/16/2023
Accelerating Communications in Federated Applications with Transparent Object Proxies
Advances in networks, accelerators, and cloud services encourage program...
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03/31/2023
Workflows Community Summit 2022: A Roadmap Revolution
Scientific workflows have become integral tools in broad scientific comp...
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03/15/2023
Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources
Applications that fuse machine learning and simulation can benefit from ...
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10/06/2021
Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing
Scientific applications that involve simulation ensembles can be acceler...
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02/09/2021
Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19
Design of new drug compounds with target properties is a key area of res...
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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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07/07/2019
IRNet: A General Purpose Deep Residual Regression Framework for Materials Discovery
Materials discovery is crucial for making scientific advances in many do...
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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
