… -Molecular OPtimization (α-MOP), which uses α-divergence to … Evaluated on multiple datasets,
α-MOP obtains success rate … and RL based molecule optimization methods. Index Terms—…

… [60] proposed a method named α‐MOP to unify the molecular mapping‐based method and
Reinforcement learning (RL) using α‐divergence. By controlling the α value in the objective …

… To allow for flexible and efficient molecule optimization on multiple properties, we propose
a new sampling based molecule optimization framework named MultI-constraint MOlecule …

… : To provide stronger interpretability, the molecule optimization in this paper utilizes graph
node classification logic to change the element symbols of one single atom at one time, …

… a molecule with low solubility as an input, we want to generate a molecule that is not only
similar to the input molecule, … a new molecule that is similar to the given molecule. Second, we …

… with stochastic optimization, following noisy estimates of the natural gradient. However,
almost all the state-of-the-art SVI algorithms are based on first-order optimization algorithm and …

… Departing from a perspective of differential systems, we study the solution of the optimization
problem in (6). In particular, we consider an alternative formulation for Problem (2) in the …