Publications

591 results for Accelerated Discovery

Lifecycle materials design tool
- - Brandi Ransom
  - Benjamin Wunsch
  - et al.
- 2024
- ACS Fall 2024
Dataset of Reticular Materials' Syntheses Automatically Created from PDFs by using LLMs
- 2024
- ACS Fall 2024
MorganGen: Generative Modeling of SMILES Using Morgan Fingerprint Features
- - Lam Thanh Hoang
  - Raúl Fernández Díaz
  - et al.
- 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
Balancing Computational Chemistry's Green Potential With Its Environmental Impact
- - Oliver Schilter
  - Teodoro Laino
  - et al.
- 2024
- ACS Fall 2024
AI-Assisted Raman Spectral Peak Label Assignment
- 2024
- ACS Fall 2024
Towards accelerating small molecule drug discovery with pre-trained, late fusion multi-view models
- - Joseph Morrone
  - Diwakar Mahajan
  - 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
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
- - Raúl Fernández Díaz
  - Lam Thanh Hoang
  - et al.
- 2024
- ACS Fall 2024