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cs.LG2026
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…
cs.LG2025
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…