Publications

24892 results for Exploratory Science

Exploring Near-Term Quantum Algorithms for Chemical Reaction Studies and AI-driven Algorithm Advancements
- - Ieva Liepuoniute
  - Mario Motta
  - et al.
- 2024
- ACS Fall 2024
Talk
Towards accelerating small molecule drug discovery with pre-trained, late fusion multi-view models
- - Joseph Morrone
  - Diwakar Mahajan
  - et al.
- 2024
- ACS Fall 2024
Talk
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
Predicting polymerization reactions via transfer learning using chemical language models
- - Ronaldo Giro
  - Brenda S. Ferrari
  - 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
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
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
Designed semiconductor network random lasers
- - Dhruv Saxena
  - Anna Fischer
  - et al.
- 2024
- Laser Photonics Rev.
Paper
Positivity-preserving discontinuous spectral element methods for compressible multi-species flows
- - W. Trojak
  - Tarik Dzanic
- 2024
- Computers & Fluids
Paper