Christopher M. Collins, Hasan M. Sayeed, George R. Darling, John B. Claridge, Taylor D. Sparks and Matthew J. Rosseinsky
Faraday Discuss., 2025,256, 85-103
From themed collection:
Data-driven discovery in the chemical sciences
Abstract
We integrate generative machine learning with heuristic crystal structure prediction in FUSE. The combined result shows superior performance over both components, accelerating the pace at which we will be able to predict and discover new compounds.
Elena Zamaraeva, Christopher M. Collins, Dmytro Antypov, Vladimir V. Gusev, Rahul Savani, Matthew S. Dyer, George R. Darling, Igor Potapov, Matthew J. Rosseinsky and Paul G. Spirakis
Digital Discovery, 2023,2, 1831-1840
Abstract
Reinforcement learning accelerates crystal structure prediction by learning a dynamic policy to maximise the reward for exploring new crystal structures.
Zenghui Lao, Yiming Tang, Xuewei Dong, Yuan Tan, Xuhua Li, Xianshi Liu, Le Li, Cong Guo and Guanghong Wei
Nanoscale, 2024,16, 4025-4038
From themed collection:
Nanoscale 2024 Emerging Investigators
Abstract
Alternating stickers (Tyr) and spacers (Gly/Ser) drive the reversible assembly of LARKS peptides into highly dynamical oligomers, while hydrophobic patches in the steric zipper peptides promote the irreversible formation of β-sheet-rich assemblies.
Wen-Pu Shi, Wen-Juan Lin, Wan-Yi Ge, Liang-Liang Chen, Tuo-Di Zhang, Wei-Hong Guo, Jian-Li Liu and Da-Chuan Yin
Food Funct., 2023,14, 4621-4631
From themed collection:
Food & Function HOT Articles 2023
Abstract
The abnormal accumulation of fused in sarcoma (FUS) is a pathological hallmark in a proportion of patients with frontotemporal dementia and amyotrophic lateral sclerosis.
Andy S. Anker, Alán Aspuru-Guzik, Chiheb Ben Mahmoud, Sophie Bennett, Ksenia R. Briling, Arya Changiarath, Sanggyu Chong, Christopher M. Collins, Andrew I. Cooper, Daniel Crusius, Kevion K. Darmawan, Basita Das, Nicholas David, Graeme M. Day, Volker L. Deringer, Fernanda Duarte, Annabel Eardley-Brunt, Matthew L. Evans, Rob Evans, Ian Fairlamb, Barnabas A. Franklin, Jeremy Frey, Alex M. Ganose, Mark Goulding, Roohollah Hafizi, Matthijs Hakkennes, Niamh Hickey, Gillian James, Kim E. Jelfs, Adarsh V. Kalikadien, Venkat Kapil, Zsuzsanna Koczor-Benda, Ferdinand Krammer, Heather J. Kulik, Vishank Kumar, Christian Kuttner, Erwin Lam, Yuchen Lou, Eltjo Mante, Jennie Martin, Austin M. Mroz, Tahereh Nematiaram, Charles W. P. Pare, Sarbani Patra, James Proudfoot, Branko Ruscic, Matthew R. Ryder, Ken Sakaushi, Jörg Saßmannshausen, Brett M. Savoie, Nadine Schneider, Philippe Schwaller, Bastian Bjerkem Skjelstad, Wenhao Sun, Filip T. Szczypiński, Steven Torrisi, Katharina Ueltzen, Shubham Vishnoi, Aron Walsh, Xinwei Wang, Chloe Wilson, Ruiqi Wu and Jakob Zeitler
Faraday Discuss., 2025,256, 373-412
From themed collection:
Data-driven discovery in the chemical sciences