Neural Information Processing Systems http://nips.cc/

Neural Information Processing Systems http://nips.cc/

The basic set up of an MCMC algorithm inanyprobabilistic (e.g.

Markov chain Monte Carlo (MCMC) is an established approach for uncertainty quantification and propagation in scientific applications. A key challenge in applying MCMC to scientific domains is computation: the target density of interest is often a function of expensive computations, such as a high-fidelity physical simulation, an intractable integral, or a slowly-converging iterative algorithm. Thus, using an MCMC algorithms with an expensive target density becomes impractical, as these expensive computations need to be evaluated at each iteration of the algorithm.

Preliminary mission design of low-thrust spacecraft trajectories in the Circular Restricted Three-Body Problem is a global search characterized by a complex objective landscape and numerous local minima. Formulating the problem as sampling from an unnormalized distribution supported on neighborhoods of locally optimal solutions, provides the opportunity to deploy Markov chain Monte Carlo methods and generative machine learning. In this work, we extend our previous self-supervised diffusion model fine-tuning framework to employ gradient-informed Markov chain Monte Carlo. We compare two algorithms - the Metropolis-Adjusted Langevin Algorithm and Hamiltonian Monte Carlo - both initialized from a distribution learned by a diffusion model. Derivatives of an objective function that balances fuel consumption, time of flight and constraint violations are computed analytically using state transition matrices. We show that incorporating the gradient drift term accelerates mixing and improves convergence of the Markov chain for a multi-revolution transfer in the Saturn-Titan system. Among the evaluated methods, MALA provides the best trade-off between performance and computational cost. Starting from samples generated by a baseline diffusion model trained on a related transfer, MALA explicitly targets Pareto-optimal solutions. Compared to a random walk Metropolis algorithm, it increases the feasibility rate from 17.34% to 63.01% and produces a denser, more diverse coverage of the Pareto front. By fine-tuning a diffusion model on the generated samples and associated reward values with reward-weighted likelihood maximization, we learn the global solution structure of the problem and eliminate the need for a tedious separate data generation phase.

Markov Chain Monte Carlo (MCMC) is a flexible approach to approximate sampling from intractable probability distributions, with a rich theoretical foundation and comprising a wealth of exemplar algorithms. While the qualitative correctness of MCMC algorithms is often easy to ensure, their practical efficiency is contingent on the `target' distribution being reasonably well-behaved. In this work, we concern ourself with the scenario in which this good behaviour is called into question, reviewing an emerging line of work on `robust' MCMC algorithms which can perform acceptably even in the face of certain pathologies. We focus on two particular pathologies which, while simple, can already have dramatic effects on standard `local' algorithms. The first is roughness, whereby the target distribution varies so rapidly that the numerical stability of the algorithm is tenuous. The second is flatness, whereby the landscape of the target distribution is instead so barren and uninformative that one becomes lost in uninteresting parts of the state space. In each case, we formulate the pathology in concrete terms, review a range of proposed algorithmic remedies to the pathology, and outline promising directions for future research.