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20202026
most citedSELFIES and the future of molecular string representations

292 citations · 559 across the 18 of their papers we have counts for

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6 papers · 1 filter

cond-mat.mtrl-sci2026★ 1 cited

An autonomous living database for perovskite photovoltaics

Sherjeel Shabih, Hampus Näsström, Sharat Patil +16

Scientific discovery is severely bottlenecked by the inability of manual curation to keep pace with exponential publication rates. This creates a widening knowledge gap. This is es…

cond-mat.mtrl-sci2025★ 1 cited

Lessons from the trenches on evaluating machine-learning systems in materials science

Nawaf Alampara, Mara Schilling-Wilhelmi, Kevin Maik Jablonka

Measurements are fundamental to knowledge creation in science, enabling consistent sharing of findings and serving as the foundation for scientific discovery. As machine learning s…

cond-mat.mtrl-sci2024★ 7 cited

From Text to Insight: Large Language Models for Materials Science Data Extraction

Mara Schilling-Wilhelmi, Martiño Ríos-García, Sherjeel Shabih +5

The vast majority of materials science knowledge exists in unstructured natural language, yet structured data is crucial for innovative and systematic materials design. Traditional…

cond-mat.mtrl-sci2024★ 13 cited

Less can be more for predicting properties with large language models

Nawaf Alampara, Santiago Miret, Kevin Maik Jablonka

Predicting properties from coordinate-category data -- sets of vectors paired with categorical information -- is fundamental to computational science. In materials science, this ch…

cond-mat.mtrl-sci2023★ 214 cited

14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon

Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali +50

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…

cond-mat.mtrl-sci2020

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning

Kevin Maik Jablonka, Daniele Ongari, Seyed Mohamad Moosavi +1

By combining metal nodes with organic linkers we can potentially synthesize millions of possible metal organic frameworks (MOFs). At present, we have libraries of over ten thousand…