arXiv Machine Learning By Vahe Gharakhanyan, Yi Yang, Luis Barroso-Luque, Daniel S. Levine, Sushree Jagriti Sahoo, Brandon M. Wood, Kyle Michel, Muhammed Shuaibi, Gregory J. O. Beran, Viachaslau Bernat, Misko Dzamba, Xiang Fu, Meng Gao, Xingyu Liu, Benjamin K. Miller, Keian Noori, Lafe J. Purvis, Tingling Rao, Ammar Rizvi, Matt Uyttendaele, Andrew J. Ouderkirk, Chiara Daraio, C. Lawrence Zitnick, Arman Boromand, Noa Marom, Zachary W. Ulissi, Anuroop Sriram

FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms

Read the original on arXiv Machine Learning →

arXiv:2508. 02641v2 Announce Type: replace-cross Abstract: Molecular crystal structure prediction (CSP) is essential for applications in pharmaceuticals and organic electronics.

Machine-generated by The Flow from the publisher's headline and feed description — not written or checked by a human. The full article lives at arXiv Machine Learning.

arXiv Machine Learning
Jul 28

MolCryst-MLIPs: A Machine-Learned Interatomic Potentials Database for Molecular Crystals

arXiv:2604. 13897v2 Announce Type: replace Abstract: We present an open Molecular Crystal (MC) database of Machine-Learned Interatomic Potentials (MLIP) called MolCryst-MLIPs.

By Adam Lahouari, Shen Ai, Jihye Han, Jillian Hoffstadt, Philipp Hoellmer, Charlotte Infante, Pulkita Jain, Sangram Kadam, Maya M. Martirossyan, Amara McCune, Hypatia Newton, Shlok J. Paul, Willmor Pena, Jonathan Raghoonanan, Sumon Sahu, Oliver Tan, Andrea Vergara, Jutta Rogal, Mark E. Tuckerman
arXiv Machine Learning
2d ago

Riemannian Flow Models with Reinforcement Learning for Molecular Crystal Structure Prediction

arXiv:2609.39773v1 Announce Type: new Abstract: Crystal structure governs material properties, making crystal structure prediction (CSP) a fundamental problem in materials science. Generative models...

By Thomas Egg, Harry Winston Sullivan, Maya M. Martirossyan, Philipp H\"ollmer, Cheng Zeng, Adrian Roitberg, Mingjie Liu, Richard Hennig, Sapna Sarupria, Ellad B. Tadmor, Stefano Martiniani
arXiv Machine Learning
Aug 28

Packora: Systematic Design for Generative Molecular Crystal Structure Prediction

Packora is a flow-based generative model designed for molecular crystal structure prediction (CSP). It jointly predicts atomic coordinates and lattice parameters from molecular graphs, supporting multi-component and organometallic crystals and allowing conditioning on conformers, stereochemistry, and space-group data. In evaluations inspired by the CCDC CSP blind test, Packora outperforms baselines on generation and ranking benchmarks, achieving superior matched-budget coverage, higher experimental-form recovery, lower ranks, and faster convergence.

By Nayoung Kim, Kiyoung Seong, Sungsoo Ahn