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11/28/2022
Reinforced Genetic Algorithm for Structure-based Drug Design
Structure-based drug design (SBDD) aims to discover drug candidates by f...
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06/22/2022
Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization
Molecular optimization is a fundamental goal in the chemical sciences an...
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10/12/2021
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design
Molecular design and synthesis planning are two critical steps in the pr...
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09/22/2021
Differentiable Scaffolding Tree for Molecular Optimization
The structural design of functional molecules, also called molecular opt...
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07/16/2020
Deep Learning in Protein Structural Modeling and Design
Deep learning is catalyzing a scientific revolution fueled by big data, ...
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02/17/2020