FreeSolv:
SMILES:column: expt, 
mean R^2: 0.7642 +- 0.0105, mean RMSE: 1.8712 +- 0.0468, mean MAE: 1.3883 +- 0.0228
, mean CRPS: 2.0679 +- 0.0316

column: calc, 
mean R^2: 0.8147 +- 0.0046, mean RMSE: 1.8042 +- 0.0233, mean MAE: 1.3399 +- 0.0150
, mean CRPS: 2.2724 +- 0.0308

