Publications

22 results at ACS Fall 2024

Surface reaction calculations with quantum computers for battery materials
- 2024
- ACS Fall 2024
MoLMamba: A Large State-Space-based Foundation Model for Chemistry
- - Eduardo Almeida Soares
  - Victor Shirasuna
  - et al.
- 2024
- ACS Fall 2024
Harnessing negative data for enhancing model learning in chemistry
- - Alessandra Toniato
  - Mara Graziani
  - 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
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
Increasing the reach of quantum computing algorithms for chemistry applications using novel circuit reduction and Z2 symmetries-based methods
- - Tanvi Gujarati
  - Nam Nguyen
  - et al.
- 2024
- ACS Fall 2024
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
Selecting Covalent Organic Frameworks for Gas Capture using micro-Raman Spectroscopy
- - Geisa Lima
  - Matheus Esteves Ferreira
  - 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
Multimodal Molecular Representation Learning for Small Molecule Drug Discovery - Pretraining and Early Fusion Architectures
- - Partha Suryanarayanan
  - Shreyans Sethi
  - et al.
- 2024
- ACS Fall 2024