Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics
Abstract Data‐driven inverse molecular design (IMD) has attracted significant attention in recent years. Despite the remarkable progress, existing IMD methods lag behind in terms of trustworthiness, as indicated by their misalignment to the ground‐truth function that models the molecular dynamics. H...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2025-07-01
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| Series: | Advanced Science |
| Subjects: | |
| Online Access: | https://doi.org/10.1002/advs.202416356 |
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