相关实验视频

Updated: Jan 20, 2026

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

生成型多目标贝叶斯优化与可扩展批量评估,以获得样本效率高的De Novo分子设计

Madhav R Muthyala¹, Farshud Sorourifar², Tianhong Tan¹

¹Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States.

Industrial & engineering chemistry research

|January 19, 2026

概括

这项研究引入了一种新的机器学习框架,用于分子发现,有效设计具有多个目标的分子. 这种方法加速了新材料的发现,例如用于电池的有机阴极材料.

科学领域:

计算化学和材料科学.
机器学习在分子发现中的应用.

背景情况:

设计具有多个目标的分子是具有挑战性的,因为巨大的化学空间和模拟成本.
现有的机器学习方法经常面临连续潜空间的可扩展性问题.

研究的目的:

为新的多目标分子设计开发一个模块化"生成-然后-优化"框架.
用有限的数据提高分子发现的效率和可扩展性.

主要方法:

使用生成模型创建多样化的分子候选.
引入了一个新的获取函数,qPMHI (最大超量改善的多点概率),用于最佳批量选择.
采用蒙特卡洛采样,以根据概率排名进行可扩展的批量选择.

主要成果:

在合成基准和应用驱动任务上表现出与最先进的方法相比的显著改进.
成功识别了用于水性氧化还原流电池的新型,多样化和高性能有机阴极材料.
在qPMHI采集功能使准确和可扩展的批量选择.

结论:

拟议的框架为多目标分子发现提供了一种强大而高效的方法.
这种方法可以加速识别有前途的分子候选人,用于特定的应用,如可持续的能源储存.
模块化设计和可扩展的选择过程解决了以前方法的关键局限性.

更多相关视频

Scalable Generation of Mature Cerebellar Organoids from Human Pluripotent Stem Cells and Characterization by Immunostaining

Scalable Generation of Mature Cerebellar Organoids from Human Pluripotent Stem Cells and Characterization by Immunostaining

Published on: June 13, 2020

Efficient Sampling of Genetically Encoded Biosensor Design Space Enabled with a Design of Experiments and Automation Workflow

Efficient Sampling of Genetically Encoded Biosensor Design Space Enabled with a Design of Experiments and Automation Workflow

Published on: October 17, 2025

相关概念视频

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

We developed computational de novo protein design methods capable of tackling several important areas of protein design. To disseminate these methods we present Protein WISDOM, an online tool for protein design (http://www.proteinwisdom.org). Starting from a structural template, design of monomeric proteins for increased stability and complexes for increased binding affinity can be...

Scalable Generation of Mature Cerebellar Organoids from Human Pluripotent Stem Cells and Characterization by Immunostaining

Scalable Generation of Mature Cerebellar Organoids from Human Pluripotent Stem Cells and Characterization by Immunostaining

This protocol describes a dynamic culture system to produce controlled size aggregates of human pluripotent stem cells and further stimulate differentiation in cerebellar organoids under chemically-defined and feeder-free conditions using a single-use...

Efficient Sampling of Genetically Encoded Biosensor Design Space Enabled with a Design of Experiments and Automation Workflow

Efficient Sampling of Genetically Encoded Biosensor Design Space Enabled with a Design of Experiments and Automation Workflow

This protocol provides a method for the systematic global optimization of genetically encoded biosensors through automation-assisted genetic library generation and assessment. This is coupled with design-of-experiment methodologies to streamline experimentation and enable the selection of genetic components to tune biosensors to specific design outcomes.

Generating De Novo Antigen-specific Human T Cell Receptors by Retroviral Transduction of Centric Hemichain

Generating De Novo Antigen-specific Human T Cell Receptors by Retroviral Transduction of Centric Hemichain

Herein we describe a novel method to generate antigen-specific T cell receptors (TCRs) by pairing the TCRα or TCRβ of an existing TCR, possessing the antigen-specificity of interest, with complementary hemichain of the peripheral T cell receptor repertoire. The de novo generated TCRs retain antigen-specificity with varying...

Design and Optimization Strategies of a High-Performance Vented Box

Design and Optimization Strategies of a High-Performance Vented Box

Here, we present the range analysis method to optimize the sample points generated by an orthogonal experimental design to ensure that fresh food can be stored in a vented box for a long time by regulating the airflow...

Procedure to Evaluate the Efficiency of Flocculants for the Removal of Dispersed Particles from Plant Extracts

Procedure to Evaluate the Efficiency of Flocculants for the Removal of Dispersed Particles from Plant Extracts

The design-of-experiments procedure presented here allows the evaluation of different flocculants in terms of their ability to aggregate dispersed particles in plant extracts, thus reducing turbidity and the costs of downstream...