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The structural design of functional molecules, also called molecular optimization, is an essential chemical science and engineering task with important applications, such as drug discovery. Deep generative models and combinatorial optimization methods achieve initial success but still struggle with directly modeling discrete chemical structures and often heavily rely on brute-force enumeration. The challenge comes from the discrete and non-differentiable nature of molecule structures. ToarXiv:2109.10469v2 fatcat:yo3r5k5rzfhdzdr2bcw3mfhimi