Advances in Molecular Design and Simulation

The field of molecular design and simulation is moving towards the development of more efficient and effective methods for designing and optimizing molecular structures. One of the key directions is the use of multi-objective optimization techniques, such as Pareto-based methods, to navigate trade-offs in molecular design. Another area of focus is the development of novel generative models, such as parameter interpolation flow models, that can generate diverse and realistic molecular structures. Additionally, there is a growing interest in the development of computational methods for simulating complex biological and chemical processes, such as reactive semi-permeable interfaces and hypoxia-activated drug delivery. These advances have the potential to accelerate drug discovery and development, and to improve our understanding of complex biological systems. Noteworthy papers in this area include: MolPIF, which demonstrates the effectiveness of parameter-space-based generative modeling for molecules. Look the Other Way, which proposes a novel approach to designing 'positive' molecules using negative data via task arithmetic.

Sources

Bayesian Optimization for Molecules Should Be Pareto-Aware

MolPIF: A Parameter Interpolation Flow Model for Molecule Generation

Thermodynamically Consistent Modeling and Stable ALE Approximations of Reactive Semi-Permeable Interfaces

Mathematical modeling and sensitivity analysis of hypoxia-activated drugs

Computational design of personalized drugs via robust optimization under uncertainty

Look the Other Way: Designing 'Positive' Molecules with Negative Data via Task Arithmetic

A novel finite element method for simulating surface plasmon polaritons on complex graphene sheets

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