Abstract:　Aiming　at　defects　of　the　commonly　used　unsupervised　clustering　analysis　method,　a　new　clustering　analysis　method　based　on　the　theory　of　molecular　structure　design　was　proposed.　The　proposed　method　drew　a　lesson　from　a　theoretical　model　of　molecular　structure　design,　and　it　took　a　fault　sample　space　as　a　molecular　system,　fault　samples　as　atoms　in　the　molecule　system,　diversities　among　fault　samples　as　the　measurement　index　of　molecular　potential　energy.　Under　the　influence　of　the　interaction　potential　among　fault　samples,　taking　that　the　potential　energy　among　samples　was　the　minimum　as　a　criterion,　positions　of　fault　samples　on　a　mapping　plane　were　adjusted　to　get　the　optimal　clustering　results.　Vibration　tests　for　rolling　bearings　under　different　conditions　were　conducted.　The　clustering　results　showed　that　compared　with　the　SOM　clustering　method,　the　proposed　method　reduces　the　clustering　effectiveness　index　dB　value　by　49.04%.　The　proposed　method　was　also　applied　in　clustering　diesel　engines＇　fault　vibration　data.　The　test　results　showed　that　its　clustering　effect　is　good,　it　can　effectively　separate　different　faults＇　data　regions;　the　feasibility　and　effectiveness　of　the　proposed　method　are　verified.　©　2018,　Editorial　Office　of　Journal　of　Vibration　and　Shock.　All　right　reserved.