Publications

622 results for Accelerated Discovery

Dataset of Reticular Materials' Syntheses Automatically Created from PDFs by using LLMs
- - Viviane T. Silva
  - Rodrigo Neumann Barros Ferreira
  - et al.
- 2024
- ACS Fall 2024
Talk
Balancing Computational Chemistry's Green Potential With Its Environmental Impact
- - Oliver Schilter
  - Teodoro Laino
  - et al.
- 2024
- ACS Fall 2024
Talk
AI-Assisted Raman Spectral Peak Label Assignment
- - Ademir Ferreira Da Silva
  - Matheus Esteves Ferreira
  - et al.
- 2024
- ACS Fall 2024
Talk
Atomistic simulations and machine learning approaches to investigate bromoform interactions with cell membranes: Implications for seaweed-based methane emission reduction
- - Jie Shi
  - Kevin Cheng
  - et al.
- 2024
- ACS Fall 2024
Talk
Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes
- - Oliver Schilter
  - Daniel Pacheco Gutierrez
  - et al.
- 2024
- ACS Fall 2024
Talk
MorganGen: Generative Modeling of SMILES Using Morgan Fingerprint Features
- - Lam Thanh Hoang
  - Raúl Fernández Díaz
  - et al.
- 2024
- ACS Fall 2024
Talk
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
Talk
Multimodal Molecular Representation Learning for Small Molecule Drug Discovery - Pretraining and Early Fusion Architectures
- - Partha Suryanarayanan
  - Shreyans Sethi
  - et al.
- 2024
- ACS Fall 2024
Talk
Analysis of docking for binding affinity prediction
- - Raúl Fernández Díaz
  - Denis Shields
  - et al.
- 2024
- ACS Fall 2024
Poster
Effect of dataset partitioning strategies for evaluating out-of-distribution generalisation for predictive models in biochemistry
- - Raúl Fernández Díaz
  - Lam Thanh Hoang
  - et al.
- 2024
- ACS Fall 2024
Poster