B.5 Langevin dynamics Under mild assumptions on r log p

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

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

We proceed by first considering translation invariances in a linear model with a single data point in detail. We show that, while the true posterior can be constructed from a mean-field parametrisation, this is achieved only if the objective function takes into account the invariance gap.

Bayesian model selection commonly relies on Laplace approximation or the Bayesian Information Criterion (BIC), which assume that the effective model dimension equals the number of parameters. Singular learning theory replaces this assumption with the real log canonical threshold (RLCT), an effective dimension that can be strictly smaller in overparameterized or rank-deficient models. We study linear-Gaussian rank models and linear subspace (dictionary) models in which the exact marginal likelihood is available in closed form and the RLCT is analytically tractable. In this setting, we show theoretically and empirically that the error of Laplace/BIC grows linearly with (d/2 minus lambda) times log n, where d is the ambient parameter dimension and lambda is the RLCT. An RLCT-aware correction recovers the correct evidence slope and is invariant to overcomplete reparameterizations that represent the same data subspace. Our results provide a concrete finite-sample characterization of Laplace failure in singular models and demonstrate that evidence slopes can be used as a practical estimator of effective dimension in simple linear settings.

Machine learning models are used for pattern recognition analysis of big data, without direct human intervention. The task of unsupervised learning is to find the probability distribution that would best describe the available data, and then use it to make predictions for observables of interest. Classical models generally fit the data to Boltzmann distribution of Hamiltonians with a large number of tunable parameters. Quantum extensions of these models replace classical probability distributions with quantum density matrices. An advantage can be obtained only when features of density matrices that are absent in classical probability distributions are exploited. Such situations depend on the input data as well as the targeted observables. Explicit examples are discussed that bring out the constraints limiting possible quantum advantage. The problem-dependent extent of quantum advantage has implications for both data analysis and sensing applications.

In recent years, dynamic agent-based population models, which model every inhabitant of a country as a statistically representative agent, have been gaining in popularity for decision support. This is mainly due to their high degree of flexibility with respect to their area of application. GEPOC ABM is one of these models. Developed in 2015, it is now a well-established decision support tool and has been successfully applied for a wide range of population-level research questions ranging from health-care to logistics. At least in part, this success is attributable to continuous improvement and development of new methods. While some of these are very application- or implementation-specific, others can be well transferred to other population models. The focus of the present work lies on the presentation of three selected transferable innovations. We illustrate an innovative time-update concept for the individual agents, a co-simulation-inspired simulation strategy, and a strategy for accurate model parametrisation. We describe these methods in a reproducible manner, explain their advantages and provide ideas on how they can be transferred to other population models.

Determining the binding pose of a ligand to a protein, known as molecular docking, is a fundamental task in drug discovery. Generative approaches promise faster, improved, and more diverse pose sampling than physics-based methods, but are often hindered by chemically implausible outputs, poor generalisability, and high computational cost. To address these challenges, we introduce a novel fragmentation scheme, leveraging inductive biases from structural chemistry, to decompose ligands into rigid-body fragments. Building on this decomposition, we present SigmaDock, an SE(3) Riemannian diffusion model that generates poses by learning to reassemble these rigid bodies within the binding pocket. By operating at the level of fragments in SE(3), SigmaDock exploits well-established geometric priors while avoiding overly complex diffusion processes and unstable training dynamics. Experimentally, we show SigmaDock achieves state-of-the-art performance, reaching Top-1 success rates (RMSD<2 & PB-valid) above 79.9% on the PoseBusters set, compared to 12.7-30.8% reported by recent deep learning approaches, whilst demonstrating consistent generalisation to unseen proteins. SigmaDock is the first deep learning approach to surpass classical physics-based docking under the PB train-test split, marking a significant leap forward in the reliability and feasibility of deep learning for molecular modelling.