601 citations · 1.2k across the 19 of their papers we have counts for
8 papers · 1 filter
MatBind: A Shared Embedding Space for Multimodal Materials Characterization
Le Yang, Anoop K. Chandran, Jona Östreicher +8
Fully characterizing a crystalline material requires integrating heterogeneous data sources -- atomic structures, diffraction patterns, electronic density of states, and natural la…
Reducing cross-sample prediction churn in scientific machine learning
Gordan Prastalo, Kevin Maik Jablonka
Scientific machine learning reports predictive performance. It does not report whether the same prediction would survive a different draw of training data. Across chemistry ben…
General-Purpose Models for the Chemical Sciences: LLMs and Beyond
Nawaf Alampara, Anagha Aneesh, Martiño Ríos-García +6
Data-driven techniques have a large potential to transform and accelerate the chemical sciences. However, chemical sciences also pose the unique challenge of very diverse, small, f…
ChemPile: A 250GB Diverse and Curated Dataset for Chemical Foundation Models
Adrian Mirza, Nawaf Alampara, Martiño Ríos-García +12
Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality da…
Probing the limitations of multimodal language models for chemistry and materials research
Nawaf Alampara, Mara Schilling-Wilhelmi, Martiño Ríos-García +5
Recent advancements in artificial intelligence have sparked interest in scientific assistants that could support researchers across the full spectrum of scientific workflows, from…
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Yoel Zimmermann, Adib Bazgir, Zartashia Afzal +141
Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hyb…
Are large language models superhuman chemists?
Adrian Mirza, Nawaf Alampara, Sreekanth Kunchapu +32
Large language models (LLMs) have gained widespread interest due to their ability to process human language and perform tasks on which they have not been explicitly trained. Howeve…
A reproducibility study of "Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space"
Kevin Maik Jablonka, Fergus Mcilwaine, Susana Garcia +2
Nigam et al. reported a genetic algorithm (GA) utilizing the SELFIES representation and also propose an adaptive, neural network-based penalty that is supposed to improve the diver…