2025 AIChE Annual Meeting

Session: Computational solid-state pharmaceutics

Chair

Yuriy Abramov, Porton USA

Co-Chairs

James Miesle, Eli Lilly and Company

Presentations

03:30 PM

(623a) Serious Failures of Common Density Functionals for Tautomer Crystal Structure Prediction
Gregory Beran

03:51 PM

(623b) Development and Validation of a New Virtual Coformer Screening Model
Yuriy Abramov, Harsh Shah, Caroline Michelle, Zhaoxiong Wan, Shanming Kuang, Jian Wang

04:12 PM

(623c) Crystal Structure Prediction for Realistic Pharmaceutical Targets with AIMNet2 Neural Network Potential
Olexandr Isayev

04:33 PM

(623d) Pharmaceutical Crystal-Structure Prediction Via Near-Exhaustive Landscape Searching and Advanced Machine-Learning Intermolecular Potentials
Niall English, Bastien Radola

04:54 PM

(623e) Molecular Crystal Structure Prediction with Genarris and Machine Learned Inter-Atomic Potentials
Noa Marom

05:15 PM

(623f) Describing Polarization in Hybrid Ab Initio/Empirical Force-Field Models for Crystal Structure Prediction
Benjamin I. Tan, David H. Bowskill, Adam Keates, Constantinos C. Pantelides, Claire Adjiman

05:36 PM

(623g) Unlocking Atomistic Insights: The Impact of Small Chemical Modifications on Crystal Polymorphism and Hydration Behavior
Alessandra Mattei