Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry

1 code implementation • 4 Jul 2024 • Marvin Alberts, Oliver Schilter, Federico Zipoli, Nina Hartrampf, Teodoro Laino

Additionally, we provide benchmarks for evaluating single-modality tasks such as structure elucidation, predicting the spectra for a target molecule, and functional group predictions.

Accelerating Material Design with the Generative Toolkit for Scientific Discovery

1 code implementation • 8 Jul 2022 • Matteo Manica, Jannis Born, Joris Cadow, Dimitrios Christofidellis, Ashish Dave, Dean Clarke, Yves Gaetan Nana Teukam, Giorgio Giannone, Samuel C. Hoffman, Matthew Buchan, Vijil Chenthamarakshan, Timothy Donovan, Hsiang Han Hsu, Federico Zipoli, Oliver Schilter, Akihiro Kishimoto, Lisa Hamada, Inkit Padhi, Karl Wehden, Lauren McHugh, Alexy Khrabrov, Payel Das, Seiji Takeda, John R. Smith

With the growing availability of data within various scientific domains, generative models hold enormous potential to accelerate scientific discovery.

Drug Discovery Materials Screening +1

An Information Extraction and Knowledge Graph Platform for Accelerating Biochemical Discoveries

no code implementations • 19 Jul 2019 • Matteo Manica, Christoph Auer, Valery Weber, Federico Zipoli, Michele Dolfi, Peter Staar, Teodoro Laino, Costas Bekas, Akihiro Fujita, Hiroki Toda, Shuichi Hirose, Yasumitsu Orii

Information extraction and data mining in biochemical literature is a daunting task that demands resource-intensive computation and appropriate means to scale knowledge ingestion.