May 23, 2018 article Collective variable discovery and enhanced sampling using autoencoders: Innovations in network architecture and error function design The Journal of Chemical Physics DOI: 10.1063/1.5023804 OpenAlex Authors 0 Author list not loaded yet. Cited by 3 stored of 157 Search Sort Most cited Newest Oldest Patent citations Title Any typearticle review book-chapter conference-paper preprint dissertation book dataset other Any fieldAgricultural and Biological Sciences Arts and Humanities Biochemistry, Genetics and Molecular Biology Business, Management and Accounting Chemical Engineering Chemistry Computer Science Decision Sciences Dentistry Earth and Planetary Sciences Economics, Econometrics and Finance Energy Engineering Environmental Science Health Professions Immunology and Microbiology Materials Science Mathematics Medicine Neuroscience Nursing Pharmacology, Toxicology and Pharmaceutics Physics and Astronomy Psychology Social Sciences Veterinary Open access Exploring chemistry and catalysis by biasing skewed distributions via deep learning 2026 Nature Communications article Materials Science Machine Learning in Materials Science Open access 3 citations How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms 2024 Current Opinion in Structural Biology review Computer Science Computational Drug Discovery Methods Open access 20 citations Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers 2021 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access 42 citations 3 results References 0