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06/06/2023
PyTrial: A Comprehensive Platform for Artificial Intelligence for Drug Development
Drug development is a complex process that aims to test the efficacy and...
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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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03/28/2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design
Molecule design is a fundamental problem in molecular science and has cr...
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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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02/08/2021
HINT: Hierarchical Interaction Network for Trial Outcome Prediction Leveraging Web Data
Clinical trials are crucial for drug development but are time consuming,...
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10/05/2020
MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning
The efficacy of a drug depends on its binding affinity to the therapeuti...
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10/05/2020
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization
Molecule optimization is a fundamental task for accelerating drug discov...
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04/19/2020