Biochar has been used widely in heavy metal contaminated sites as a soil remediation agent. However, due to the diversity of soils, biochars, and heavy metal contamination status, the remediation efficiency is difficult to measure, owing to a variety of parameters such as soil, biochar properties, and remediation procedure. Thus, an appropriate method to predict the remediation results and to select the appropriate biochar for the remediation is required. We initially created a database on soil remediation by biochars, which has 930 datasets with 74 biochars and 43 soils in it, based on collecting and organizing data from published literatures. Then, using data from the database, we modeled the remediation of five heavy metals and metalloids (lead, cadmium, arsenic, copper, and zinc) by biochars using machine learning (ML) methods such as artificial neural network (ANN) and random forest (RF) to predict remediation efficiency based on biochar characteristics, soil physiochemical properties, incubation conditions (e.g., water holding capacity and remediation time), and the initial state of heavy metal. The ANN and RF models outperform the lineal model in terms of accuracy and predictive performance (R > 0.84). Meanwhile, model tolerance of the missing data and reliability of the interpolation were studied by the predicted outputs of the models. The results showed that both ANN and RF have excellent performances, with the RF model having a higher tolerance for missing data. Finally, through the interpretability of ML models, the contribution of factors used in the model were analyzed and the findings revealed that the most influential elements of remediation were the type of heavy metals, the pH value of biochar, and the dosage and remediation time. The relative importance of variables could provide the right direction for better remediation of heavy metals in soil.