After securing the fellowship of the Pakistan Academy of Sciences, Rahman had been affiliated with the Pakistan government regarding education and science affairs. From 1996 until 2012, Rahman served in the board of directors of the Committee on Scientific and Technological Cooperation, representing Pakistans delegation. In 1997, Rahman served as the Coordinator General of the Organisation of Islamic Cooperations (OIC) Committee on Scientific and Technological Cooperation (COMSTECH) that comprised 57 Ministers of Science and Technology from 57 OIC member countries. In recognition of his scientific transformation of Pakistan and building a large number of Centers of Excellence in the country as well as promoting scientific research, Rahman was conferred the TWAS Prize in Institution Building, in Durban, South Africa in 2009. Atta-ur-Rahman has seved as the co-chairman of UN ESCAP.
In 1999, he joined the Ministry of Science and Technology (MoSci) as its minister, assisting in drafting the official science policy of the country. In 2002, he was appointed as minister of the Ministry of Education (MoEd) as well as becoming the chairman of the Higher Education Commission (HEC) until resigning in 2008. Atta-ur-Rahman has also served as Chairman of the Prime Ministers National Task Force on Science and Technology, Co Chairman of Prime Ministers National Task Force on Information Technology and Telecommunications, and Vice Chairman of the Prime Ministers Task Force on Technology Driven Knowledge Economy  during the years 2019 to 2022. He is the President of the Network of Science of Organisation of Islamic Countries (NASIC)