A bridge between trust and control: computational workflows meet automated battery cycling

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14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon

Berend Smit, Philippe Schwaller, Kevin Maik Jablonka, Sauradeep Majumdar, Joren Jozef M. Van Herck, Xiaoqi Zhang, Andres Camilo Marulanda Bran

Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article chronic ...

Royal Soc Chemistry2023

Streaming Low-Rank Matrix Approximation With An Application To Scientific Simulation

Volkan Cevher, Alp Yurtsever

This paper argues that randomized linear sketching is a natural tool for on-the-fly compression of data matrices that arise from large-scale scientific simulations and data collection. The technical contribution consists in a new algorithm for constructing ...

2019

Linking Models and Experiments

Dominique Bonvin, Diogo Filipe Mateus Rodrigues, René Uwe Schneider

This position paper gives an overview of the discussion that took place at FIPSE 2 at Aldemar Resort, east of Heraklion, Crete, in June 21-23, 2014. This is the second conference in the series "Future Innovation in Process Systems Engineering" (http://fi-i ...

Amer Chemical Soc2016

Self-Organizing Schema Mappings in the GridVine Peer Data Management System

Karl Aberer, Philippe Cudré-Mauroux, Adriana Budura, Parisa Haghani

GridVine is a Peer Data Management System based on a decentralized access structure. Built following the principle of data independence, it separates a logical layer -- where data, schemas and mappings are managed -- from a physical layer consisting of a s ...

2007