Training was carried out over 600 epochs. We set w t = 1 nm 6 , w A = 100 nm -4 , and ∆χ = 300 kJ mol -1 , while for the χ parameter updates, we used the AdaBelief optimizer with b 1 = 0.1, b 2 = 0.4, and learning rate η = 0.01. However, our implementation allows selecting any optimizer implemented in JAX.