Police sources in Connecticut are telling NBC that the person investigators suspect played a role in the death works in the same lab where Le did her work.
NBC said a person police have interviewed failed a lie detector test and has unexplained scratches on his chest, suggesting a struggle.
Police said Le's killing was not a random act and that no students are believed to be involved in the death.
Meanwhile, a spokeswoman for the chief state medical examiner's office told The Associated Press that the cause of Le's death will be released today. The office had been withholding its report to assist the police investigation.
The medical examiner ruled Le's death a homicide Monday but declined to say how she died, citing the pending police investigation.
Police are analyzing what they call "a large amount" of physical evidence, but have not gone into detail.
People who knew Le in Placerville said she was vibrant and driven. Former classmates at Union Mine High School, where she graduated, called her the next Albert Einstein.
In a Union Mine yearbook from 2003, Le said her long-term goal was to become a laboratory pathologist and said it would require about 12 years of higher education.
"I just hope that all that hard work is going to pay off and I'm really going to enjoy my job," she said.
The killing took place in a heavily secured building accessible only to students and university employees. It was the first killing at Yale in a decade.
Hundreds of students attended a Monday night prayer vigil and some students say Le's death is still troubling.
"I'm not walking at nights by myself anymore," said student Natoya Peart, 21, of Jamaica. "It could happen to anyone, anytime, anywhere."
Police found Le's body about 5 p.m. Sunday, the day she was to marry Columbia University graduate student Jonathan Widawsky, lovingly referred to on her Facebook page as "my best friend." The couple met as undergraduates at the University of Rochester and were eagerly awaiting their planned wedding on Long Island.
Police have said Widawsky is not a suspect and helped detectives in their investigation.
The building where the body was found is part of the university medical school complex about a mile from Yale's main campus. It is accessible to Yale personnel with identification cards. Some 75 video surveillance cameras monitor all doorways.
Her body was found in the basement in the wall chase -- a deep recess where utilities and cables run between floors. The basement houses rodents, mostly mice, used for scientific testing by multiple Yale researchers, said Robert Alpern, dean of the Yale University School of Medicine.
Le was part of a research team headed by her faculty adviser, Anton Bennett. According to its Web site, the Bennett Laboratory was involved in enzyme research that could have implications in cancer, diabetes and muscular dystrophy. Bennett declined to comment Monday on the lab or Le's involvement with it.
The death is the first killing at Yale since the unsolved December 1998 death of Yale student Suzanne Jovin. The popular 21-year-old senior was stabbed 17 times in New Haven's East Rock neighborhood, about two miles from campus.