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Since the reform and opening up, regional imbalances in the development of market economy and urbanization have significantly changed the spatial agglomeration pattern of grain production (GP) in China. To characterize GP by the yield, we used the gravity center (GC) and standard deviation ellipse (SDE) to investigate the evolution characteristics of the spatial agglomeration pattern of GP and its three major crops with wheat, maize and rice in China, then establish a spatial econometric model to explore the natural and socioeconomic drivers of GP at the national level, at different crops and at different regions. The research results indicate that the GC of GP gradually shifts and expands to the northeast and presents a spatial distribution pattern in a “northeast–southwest” direction. The GC of wheat production mainly expands upwards in the east–west direction. The GC of maize production shifts in a direction that is more consistent with grain production, and there is an expansion trend in the east–west direction, while the GC of rice production has the largest north–south span, and continues to expand upward to the north by the east. The status of grain production in Northeast China and Northwest China is rising and the importance of grain production in the Southeast coastal areas are decreasing. The importance of wheat and corn production in North China continues to strengthen, and Northeast China is becoming more important for rice production, but the middle and lower reaches of the Yangtze River are still important rice producing regions. Changes in GP with significant spatial dependence are jointly affected by many factors, such as natural and socio-economic factors, and there are obvious differences among different food crops and different division regions, with the most prominent positive effects being the multiple crop index (MCI), arable land per capita (AL) and agricultural mechanization (MECH), while economic growth and urbanization are significantly negative.