Publications

523 results for Accelerated Discovery

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
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
Dataset of Reticular Materials' Syntheses Automatically Created from PDFs by using LLMs
- 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
Multimodal Molecular Representation Learning for Small Molecule Drug Discovery - Pretraining and Early Fusion Architectures
- - Partha Suryanarayanan
  - Shreyans Sethi
  - et al.
- 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
Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes
- - Oliver Schilter
  - Daniel Pacheco Gutierrez
  - et al.
- 2024
- ACS Fall 2024
Lifecycle materials design tool
- - Brandi Ransom
  - Benjamin Wunsch
  - 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