Lifecycle materials design tool
- Brandi Ransom
- Benjamin Wunsch
- et al.
- 2024
- ACS Fall 2024
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22 results at ACS Fall 2024
Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes
- Oliver Schilter
- Daniel Pacheco Gutierrez
- et al.
- 2024
- ACS Fall 2024
Balancing Computational Chemistry's Green Potential With Its Environmental Impact
- Oliver Schilter
- Teodoro Laino
- et al.
- 2024
- ACS Fall 2024
Increasing the reach of quantum computing algorithms for chemistry applications using novel circuit reduction and Z2 symmetries-based methods
- Tanvi Gujarati
- Nam Nguyen
- et al.
- 2024
- ACS Fall 2024
Dataset of Reticular Materials' Syntheses Automatically Created from PDFs by using LLMs
- 2024
- ACS Fall 2024
Multimodal Molecular Representation Learning for Small Molecule Drug Discovery - Pretraining and Early Fusion Architectures
- Partha Suryanarayanan
- Shreyans Sethi
- et al.
- 2024
- ACS Fall 2024
AI-Assisted Raman Spectral Peak Label Assignment
- 2024
- ACS Fall 2024
MorganGen: Generative Modeling of SMILES Using Morgan Fingerprint Features
- 2024
- ACS Fall 2024
Predicting polymerization reactions via transfer learning using chemical language models
- Ronaldo Giro
- Brenda S. Ferrari
- 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