On the increase of the melting temperature of water confined in one-dimensional nano-cavities
- Flaviano Della Pia
- Andrea Zen
- et al.
- 2024
- Journal of Chemical Physics
Publications
3523 results for Materials Discovery
Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry
- Marvin Alberts
- Oliver Schilter
- et al.
- 2024
- NeurIPS 2024
Automated, LLM enabled extraction of synthesis details for reticular materials from scientific literature
- Viviane T. Silva
- Alexandre Rademaker
- et al.
- 2024
- NeurIPS 2024
Multi-View Mixture-of-Experts for Predicting Molecular Properties Using SMILES, SELFIES, and Graph-Based Representations
- 2024
- NeurIPS 2024
A Mamba-Based Foundation Model for Chemistry
- 2024
- NeurIPS 2024
Improving Structural Plausibility in 3D Molecule Generation via Property-Conditioned Training with Distorted Molecules
- Lucy Vost
- Vijil Vijil
- et al.
- 2024
- NeurIPS 2024
Agnostic Causality-Driven Enhancement of Chemical Foundation Models on Downstream Tasks
- Victor Shirasuna
- Eduardo Almeida Soares
- et al.
- 2024
- NeurIPS 2024
A Large Encoder-Decoder Polymer-Based Foundation Model
- 2024
- NeurIPS 2024
Unified Lookup Tables: Privacy-Preserving Foundation Models
- Nikita Janakarajan
- Irina Espejo Morales
- et al.
- 2024
- NeurIPS 2024
Introduction to machine learning potentials for atomistic simulations
- Fabian Thiemann
- Niamh O’neill
- et al.
- 2024
- Journal of Physics Condensed Matter