কীভাবে সীমিত তথ্য থেকে অণুর আচরণ পূর্বাভাস দেওয়া যায়

এটি ফিডে পাওয়া অংশবিশেষ। এটি সংক্ষিপ্ত বা প্রকাশকের মূল ভাষায় হতে পারে।

Discovering new molecules for specific uses is a major driver of progress in a wide variety of industries, whether it’s pharmaceutical companies looking for new drugs, or electronics or energy companies seeking new materials with particular properties. But it’s also largely a trial-and-error process, because there is not yet any way to perfectly predict how a given chemical compound will behave in terms of the myriad different properties and responses materials can exhibit.Recent progress has been made on using artificial intelligence and machine learning to supplement or speed up laborious calculations based on physical principles that can at least provide some initial guidance on which compounds might be worth synthesizing and testing. Now, a new method developed at MIT shows that when there are few data on some technologically relevant property, such as ligand affinities for a recently discovered cellular target for a potential drug, this approach can outperform other existing methods for winnowing down the field of possible molecules that might be worth looking at.The findings were reported in the Sept. 14 issue of the Journal of Chemical Information and Modeling, in a paper by MIT graduate student Akshat Shirish Zalte and recent graduate Jackson Burns PhD ’26, Research Scientist Charlles Abreu, Professor William Green, and three researchers from the chemical company BASF. An earlier version of the paper has been online since last year, and the open-source model the team developed, called CheMeleon, has already found regular use by several pharmaceutical companies. CheMeleon was built using ChemProp, an open-source machine-learning package also developed and maintained by the Green group at MIT, and anyone can download CheMeleon through ChemProp and fine-tune it for their own purposes.Earlier this year, there was a contest organized by OpenADMET for trying to predict the properties of a variety of new molecules that had not previously been synthesized, says Gree