Publications

1479 results for Machine Learning

Constructing an open database of barrier heights for diverse elementary organic reactions
- - Derek Ahneman
  - Brandi Ransom
- 2025
- ACS Spring 2025
Integrating Molecular Dynamics Simulations and Machine Learning to Uncover Important Determinants of protein-protein Interactions
- - Tiffany Callahan
  - Kevin Cheng
  - et al.
- 2025
- ACS Spring 2025
Foundation models for materials discovery – current state and future directions
- - Edward Pyzer-knapp
  - Matteo Manica
  - et al.
- 2025
- npj Computational Materials
LionHeart: A Layer-based Mapping Framework for Heterogeneous Systems with Analog In-Memory Computing Tiles
- - Corey Liam Lammie
  - Yuxuan Wang
  - et al.
- 2025
- IEEE TETC
Preparing Good Data for Generative AI: Challenges and Approaches (Good-Data)
- - David Vazquez
  - Laure Berti-equille
  - et al.
- 2025
- AAAI 2025
Randomized Matrix-Free Quadrature: Unified and Uniform Bounds for Stochastic Lanczos Quadrature and the Kernel Polynomial Method
- - Tyler Chen
  - Thomas Trogdon
  - et al.
- 2025
- SIAM Journal on Scientific Computing
Defects induce phase transition from dynamic to static rippling in graphene
- - Fabian Thiemann
  - Camille Scalliet
  - et al.
- 2025
- PNAS
On the Expressiveness and Length Generalization of Selective State-Space Models on Regular Languages
- - Aleksandar Terzic
  - Michael Hersche
  - et al.
- 2025
- AAAI 2025
Higher Order Graph Attention Probabilistic Walk Networks
- - Thomas Bailie
  - Yun Singh Koh
  - et al.
- 2025
- AAAI 2025
Replacing Paths with Connection-Biased Attention for Knowledge Graph Completion
- - Sharmishtha Dutta
  - Alex Gittens
  - et al.
- 2025
- AAAI 2025