C+L+S multiband (MB) optical transmission has the potential to increase the capacity of optical transport networks, and thus, it is a possible solution to cope with the traffic increase expected in the years to come. However, the introduction of MB optical technology needs to come together with the needed tools that support network planning and operation. In particular, quality of transmission (QoT) estimation is needed for provisioning optical MB connections. In this paper, we concentrate on modelling MB optical transmission for provide fast and accurate QoT estimation and propose machine learning (ML) approaches based on neural networks, which can be easily integrated into an optical layer digital twin (DT) solution. We start by considering approaches that can be used for accurate signal propagation modelling. Even though solutions such as the split-step Fourier method (SSFM) for solving the nonlinear Schr & ouml;dinger equation (NLSE) have limited application for QoT estimation during provisioning because of their very high complexity and time consumption, they could be used to generate datasets for ML model creation. However, even that can be hard to carry out on a fully loaded MB system with hundreds of channels. In addition, in MB optical transmission, interchannel stimulated Raman scattering (ISRS) becomes a major effect, which adds more complexity. In view of that, the fourth-order Runge-Kutta in the interaction picture (RK4IP) method, complemented with an adaptive step size algorithm to further reduce the computation time, is evaluated as an alternative to reduce time complexity. We show that RK4IP provided an accuracy comparable to that of the SSFM with reduced computation time, which enables its application for MB optical transmission simulation. Once datasets were generated using the adaptive step size RK4IP method, two ML modelling approaches were considered to be integrated in the OCATA DT, where models predict optical signal propagation in the time domain. Being able to predict the optical signal in the time domain, as it will be received after propagation, opens opportunities for automating network operation, including connection provisioning and failure management. In this paper, we focus on comparing the proposed ML modelling approaches in terms of the models' general and QoT estimation accuracy.