15 papers
MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching
Cheng Zeng, Harry W. Sullivan, Thomas Egg +8
Molecular crystal structure prediction represents a grand challenge in computational chemistry due to large sizes of constituent molecules and complex intra- and intermolecular int…
Cross-View World Models
Rishabh Sharma, Gijs Hogervorst, Wayne E. Mackey +2
World models enable agents to plan by imagining future states, but existing approaches operate from a single viewpoint, typically egocentric, even when other perspectives would mak…
Spatial self-organization driven by temporal noise
Satyam Anand, Guanming Zhang, Stefano Martiniani
The counterintuitive emergence of order from noise is a central phenomenon in science, ranging from pattern formation and synchronization to order-by-disorder in frustrated systems…
MolGuidance: Advanced Guidance Strategies for Conditional Molecular Generation with Flow Matching
Jirui Jin, Cheng Zeng, Pawan Prakash +5
Key objectives in conditional molecular generation include ensuring chemical validity, aligning generated molecules with target properties, promoting structural diversity, and enab…
Spatial and Temporal Cluster Tomography of Active Matter
Leone V. Luzzatto, Mathias Casiulis, Stefano Martiniani +1
Critical phase transitions have proven to be a powerful concept to capture the phenomenology of many systems, including deeply non-equilibrium ones like living systems. The study o…
Guided Diffusion for the Discovery of New Superconductors
Pawan Prakash, Jason B. Gibson, Zhongwei Li +13
The inverse design of materials with specific desired properties, such as high-temperature superconductivity, represents a formidable challenge in materials science due to the vast…