الملخص
Machine learning can accelerate molecular discovery by designing molecules and planning experiments. However, many scientific challenges demand molecules with very rare properties, and in this sparse setting, existing algorithms offer little gain over random guessing. We propose a method to efficiently search large regions of molecular space using algorithmically controlled stochastic synthesis. Rather than design, make and test individual molecules, we design and make complex mixtures, test them as a pool, then deconvolute the molecule-activity map. We optimize synthesis to encode maximal information. Theoretically, this approach can reduce the number of experiments required to find the optimal molecule among $d$ candidates from $\mathcal{O}(d)$ to $\mathcal{O}(\log d)$ or $\mathcal{O}(1)$. In simulation, on estimated protein fitness landscapes, it finds active molecules with an order of magnitude fewer experiments than existing Bayesian optimization methods.
الكلمات المفتاحية
الموضوع
بيانات النشر
- المجلة
- غير متاح
- وصول مفتوح
- وصول مفتوح أخضر
اقتبس هذه المقالة
APA 7
Jakobsen, K. K., & Weinstein, E. N. (2026). Information-Dense Synthesis for Molecular Discovery. https://omanscience.com/ar/articles/information-dense-synthesis-for-molecular-discovery
MLA 9
Jakobsen, Kasper K., and Eli N. Weinstein. "Information-Dense Synthesis for Molecular Discovery." https://omanscience.com/ar/articles/information-dense-synthesis-for-molecular-discovery.
شيكاغو (المؤلف–التاريخ)
Jakobsen, Kasper K., and Eli N. Weinstein. 2026. "Information-Dense Synthesis for Molecular Discovery." https://omanscience.com/ar/articles/information-dense-synthesis-for-molecular-discovery.
هارفارد
Jakobsen, K. K. and Weinstein, E. N. (2026) 'Information-Dense Synthesis for Molecular Discovery', Available at: https://omanscience.com/ar/articles/information-dense-synthesis-for-molecular-discovery.
فانكوفر
Jakobsen KK, Weinstein EN. Information-Dense Synthesis for Molecular Discovery. https://omanscience.com/ar/articles/information-dense-synthesis-for-molecular-discovery
IEEE
K. K. Jakobsen, and E. N. Weinstein, "Information-Dense Synthesis for Molecular Discovery," https://omanscience.com/ar/articles/information-dense-synthesis-for-molecular-discovery.