Publications

3553 results for Materials Discovery

MDLab: AI frameworks for Carbon Capture and Battery Materials
- - Bruce Elmegreen
  - Hendrik Hamann
  - et al.
- 2023
- ICR 2023
Poster
Increasing the adoption of machine learning technologies by chemists with graphical and programmatic interfaces
- - Alain Vaucher
  - Matteo Manica
  - et al.
- 2023
- ACS Spring 2023
Invited talk
AI as a peer: Polymer discovery with neuro-symbolic intelligent agents
- - Sarathkrishna Swaminathan
  - Dmitry Zubarev
  - et al.
- 2023
- ACS Spring 2023
Talk
Growing strings in a chemical reaction space for searching retrosynthesis pathways
- - Carlo Baldassari
  - Jannis Born
  - et al.
- 2023
- ACS Spring 2023
Talk
Data-Driven Reaction Template Fingerprints
- - Anubhab Chakraborty
  - Amol Thakkar
  - et al.
- 2023
- ACS Spring 2023
Talk
NeuTE - Neural Template Extraction
- - Amol Thakkar
  - Teodoro Laino
- 2023
- ACS Spring 2023
Talk
Unifying Molecular and Textual Representations via Multi-task Language Modelling
- - Dimitrios Christofidellis
  - Giorgio Giannone
  - et al.
- 2023
- ACS Spring 2023
Talk
CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks
- - Felipe Lopes de Oliveira
  - Conor Cleeton
  - et al.
- 2023
- ACS Spring 2023
Talk
Enzyme optimization via a generative language modeling-based evolutionary algorithm
- - Yves Gaetan Nana Teukam
  - Francesca Grisoni
  - et al.
- 2023
- ACS Spring 2023
Talk
pyMSER - An open-source library for automatic equilibration detection in Monte Carlo simulations
- - Felipe Lopes de Oliveira
  - Rodrigo Neumann Barros Ferreira
  - et al.
- 2023
- ACS Spring 2023
Talk