1 citations · 1 across the 2 of their papers we have counts for
10 papers
SmileyLlama: Modifying Large Language Models for Directed Chemical Space Exploration
Joseph M. Cavanagh, Kunyang Sun, Andrew Gritsevskiy +4
We show that large language model (LLMs) can be transformed via supervised fine-tuning (SFT) of engineered prompts into SmileyLlama for exploring the chemical space of drug molecul…
The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules
R. Allen LaCour, Ruoqi Zhao, Teresa Head-Gordon
Many molecules' vibrational frequencies are sensitive to intermolecular electric fields, enabling them to probe the field in complex molecular environments. However, it is often un…
Teachers that teach the irrelevant: Pre-training machine learned interaction potentials with classical force fields for robust molecular dynamics simulations
Eric C. -Y. Yuan, Teresa Head-Gordon
Machine learned interaction potentials (MLIPs) have become a critical component of large-scale, high-quality simulations for a range of chemical and biochemical systems. Yet, despi…
Leak Proof PDBBind: A Reorganized Dataset of Protein-Ligand Complexes for More Generalizable Binding Affinity Prediction
Jie Li, Xingyi Guan, Oufan Zhang +4
The majority of machine learning scoring functions used in drug discovery for predicting protein-ligand binding poses and affinities have been trained on the PDBBind dataset. Howev…
Can Charge Transfer Across C-H...O Hydrogen Bonds Stabilize Oil Droplets in Water?
Ruoqi Zhao, Hengyuan Shen, R. Allen LaCour +3
Oil-water emulsions resist aggregation due to the presence of negative charges at their surface that leads to mutual repulsion between droplets, but the molecular origin of oil cha…
Ammonia Synthesis under Ambient Conditions: Insights into Water-Nitrogen-Magnetite Interfaces
Sruthy K. Chandy, Mauricio Lopez Luna, Nykita Z. Rustad +6
New routes for transforming nitrogen into ammonia at ambient conditions would be a milestone toward an energy efficient and economically attractive production route in comparison t…