Publications

26943 results for Science

A Discrete Diffusion Model for de novo Molecular Generation with Continuous Property Guidance
- - Partha Suryanarayanan
  - Shreyans Sethi
  - et al.
- 2025
- ACS Fall 2025
Talk
Improved sample-based quantum diagonalization via randomized Hamiltonian simulation
- - Max Rossmannek
  - Samuele Piccinelli
- 2025
- ACS Fall 2025
Talk
Investigating the role of activation in CO2 and N2 adsorption in Flexible MOFs
- - Geisa Lima
  - Matheus Esteves Ferreira
  - et al.
- 2025
- ACS Fall 2025
Talk
Raman Spectrum Prediction from Crystallographic Information with Graph Neural Networks
- - Ademir Ferreira Da Silva
  - Matheus Esteves Ferreira
  - et al.
- 2025
- ACS Fall 2025
Talk
Hybrid quantum-classical simulation of periodic materials
- - Rodrigo Neumann Barros Ferreira
  - Alan Duriez
  - et al.
- 2025
- ACS Fall 2025
Talk
How Defects Freeze Ripples in 2D Materials
- - Fabian Thiemann
  - Camille Scalliet
  - et al.
- 2025
- ACS Fall 2025
Talk
Vibrational analysis of gas adsorption in metal-organic frameworks
- - Pamela Costa Carvalho
  - Matheus Esteves Ferreira
  - et al.
- 2025
- ACS Fall 2025
Talk
Leveraging multi-textual representation of molecules on a large encoder-decoder foundation models for materials
- - Victor Yukio Shirasuna
  - Emilio Ashton Vital Brazil
  - et al.
- 2025
- ACS Fall 2025
Poster
Drug-target binding affinity prediction with docking pose physics
- - Marina Villacampa-fernandez
  - Raúl Fernández Díaz
  - et al.
- 2025
- ACS Fall 2025
Poster
3rd TrustAI Workshop: Building Public Awareness and Engagement
- - Miriam Rateike
  - Brian Mboya
  - et al.
- 2025
- DLI 2025
Workshop