CP2K: An electronic structure and molecular dynamics software package -Quickstep: Efficient and accurate electronic structure calculations
- Thomas D. Kühne
- Marcella Iannuzzi
- et al.
- 2020
- Journal of Chemical Physics
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Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
- Philippe Schwaller
- Riccardo Petraglia
- et al.
- 2020
- Chemical Science
"Found in Translation": predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models
- Philippe Schwaller
- Théophile Gaudin
- et al.
- 2018
- Chemical Science
Unraveling the Interaction Mechanism between Amidoxime Groups and Vanadium Ions at Various pH Conditions
- Olga Nibel
- Marta Bon
- et al.
- 2017
- Journal of Physical Chemistry C
Single-Microglia Transcriptomic Transition Network-Based Prediction and Real-World Patient Data Validation Identifies Ketorolac as a Repurposable Drug for Alzheimer's Disease
- Jielin Xu
- Wenqiang Song
- et al.
- 2024
- Alzheimer's and Dementia
Foundation Models for the Electric Power Grid
- Hendrik Hamann
- Blazhe Gjorgiev
- et al.
- 2024
- Joule
Leveraging Chemistry Foundation Models to Facilitate Structure Focused Retrieval Augmented Generation in Multi-Agent Workflows for Catalyst and Materials Design
- 2024
- arXiv
Catalysts Synthesis Procedures Extraction from Synthesis Paragraphs using Large Language Models
- Daniel Pereira Costa
- Matteo Manica
- et al.
- 2024
- ICCatalysts 2024
Using Large Language Models to Understand Suicidality in a Social Media–Based Taxonomy of Mental Health Disorders: Linguistic Analysis of Reddit Posts
- Brian W. Bauer
- Kely Norel
- et al.
- 2024
- JMIR Mental Health
Language models can identify enzymatic binding sites in protein sequences
- Yves Gaetan Nana Teukam
- Loic Kwate Dassi
- et al.
- 2024
- Computational And Structural Biotechnology Journal