Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes
- Oliver Schilter
- Daniel Pacheco Gutierrez
- et al.
- 2024
- ACS Fall 2024
Publications
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22 results at ACS Fall 2024
Selecting Covalent Organic Frameworks for Gas Capture using micro-Raman Spectroscopy
- Geisa Lima
- Matheus Esteves Ferreira
- et al.
- 2024
- ACS Fall 2024
In-situ characterization of metal-organic frameworks: A combined DFT and micro-Raman spectroscopy approach
- Matheus Esteves Ferreira
- Geisa Lima
- et al.
- 2024
- ACS Fall 2024
A Multimodal Transformer Model for comprehensive Structure Elucidation
- Marvin Alberts
- Oliver Schilter
- et al.
- 2024
- ACS Fall 2024
Towards accelerating small molecule drug discovery with pre-trained, late fusion multi-view models
- 2024
- ACS Fall 2024
Exploring Near-Term Quantum Algorithms for Chemical Reaction Studies and AI-driven Algorithm Advancements
- Ieva Liepuoniute
- Mario Motta
- et al.
- 2024
- ACS Fall 2024
PFACTS: Faster solutions for forever chemicals
- Brandi Ransom
- Dan Sanders
- et al.
- 2024
- ACS Fall 2024
Lifecycle materials design tool
- Brandi Ransom
- Benjamin Wunsch
- et al.
- 2024
- ACS Fall 2024
Analysis of docking for binding affinity prediction
- Raúl Fernández Díaz
- Denis Shields
- et al.
- 2024
- ACS Fall 2024
Effect of dataset partitioning strategies for evaluating out-of-distribution generalisation for predictive models in biochemistry
- 2024
- ACS Fall 2024