Deep learning assisted Suzuki cross coupling catalyst design
- Oliver Schilter
- Federico Zipoli
- et al.
- 2022
- ACS Fall 2022
Conference paper
Publications
3553 results for Materials Discovery
Accelerating Material Design with the Generative Toolkit for Scientific Discovery (GT4SD)
- Matteo Manica
- Joris Cadow
- et al.
- 2022
- ACS Fall 2022
Conference paperBridging the gap between rule-based expert systems and machine learning in computer-aided retrosynthetic design
- Daniel Probst
- Anastasia Sveshnikova
- et al.
- 2022
- ACS Fall 2022
Conference paperEffect of Partial Charges on the Data-Driven Analytics of CO2 Adsorption Metrics
- Breanndan O'Conchuir
- Binquan Luan
- et al.
- 2022
- ACS Fall 2022
Short paperIdentification of enzymatic active sites with unsupervised language modelling
- Loic Kwate Dassi
- Matteo Manica
- et al.
- 2022
- ACS Fall 2022
TalkAttempting Activity Modulation by Graph-based Small-Molecule Generative Modeling: Analysis on Training and Seed Bias and Implication of AI-driven Drug Discovery
- Seung Gu Kang
- 2022
- ACS Fall 2022
TalkMPEGO: A toolkit for multi-level performance evaluation of generative models for material discovery domains
- Girmaw Abebe Tadesse
- Jannis Born
- et al.
- 2022
- KDD 2022
Workshop paperTemperature- and pressure-dependence of the hydrogen bond network in plastic ice VII
- Alberto Toffano
- John Russo
- et al.
- 2022
- The Journal of Chemical Physics
PaperChemical space analysis and property prediction for carbon capture amine molecules
- James McDonagh
- Stamatia Zavitsanou
- et al.
- 2022
- ChemRxiv
PaperDispersion engineering for Kerr frequency comb generation in gallium phosphide photonic crystal cavity resonators
- Alberto Nardi
- Johann Riemensberger
- et al.
- 2022
- NP 2022
Conference paper