Sulin Liu

Sulin Liu, Qing Feng, David Eriksson et al.

Bayesian optimization (BO) is a powerful approach to sample-efficient optimization of black-box objective functions. However, the application of BO to areas such as recommendation systems often requires taking the interpretability and simplicity of the configurations into consideration, a setting that has not been previously studied in the BO literature. To make BO useful for this setting, we present several regularization-based approaches that allow us to discover sparse and more interpretable configurations. We propose a novel differentiable relaxation based on homotopy continuation that makes it possible to target sparsity by working directly with $L_0$ regularization. We identify failure modes for regularized BO and develop a hyperparameter-free method, sparsity exploring Bayesian optimization (SEBO) that seeks to simultaneously maximize a target objective and sparsity. SEBO and methods based on fixed regularization are evaluated on synthetic and real-world problems, and we show that we are able to efficiently optimize for sparsity.

Sulin Liu, Peter J. Ramadge, Ryan P. Adams

We introduce marginalization models (MAMs), a new family of generative models for high-dimensional discrete data. They offer scalable and flexible generative modeling by explicitly modeling all induced marginal distributions. Marginalization models enable fast approximation of arbitrary marginal probabilities with a single forward pass of the neural network, which overcomes a major limitation of arbitrary marginal inference models, such as any-order autoregressive models. MAMs also address the scalability bottleneck encountered in training any-order generative models for high-dimensional problems under the context of energy-based training, where the goal is to match the learned distribution to a given desired probability (specified by an unnormalized log-probability function such as energy or reward function). We propose scalable methods for learning the marginals, grounded in the concept of "marginalization self-consistency". We demonstrate the effectiveness of the proposed model on a variety of discrete data distributions, including images, text, physical systems, and molecules, for maximum likelihood and energy-based training settings. MAMs achieve orders of magnitude speedup in evaluating the marginal probabilities on both settings. For energy-based training tasks, MAMs enable any-order generative modeling of high-dimensional problems beyond the scale of previous methods. Code is available at https://github.com/PrincetonLIPS/MaM.

Xiaochen Du, Juno Nam, Sulin Liu et al.

Predicting how materials behave under realistic conditions requires understanding the statistical distribution of atomic configurations on crystal lattices, a problem central to alloy design, catalysis, and the study of phase transitions. Traditional Markov-chain Monte Carlo sampling suffers from slow convergence and critical slowing down near phase transitions, motivating the use of generative models that directly learn the thermodynamic distribution. Existing autoregressive models (ARMs), however, generate configurations in a fixed sequential order and incur high memory and training costs, limiting their applicability to realistic systems. Here, we develop a framework combining any-order ARMs, which generate configurations flexibly by conditioning on any known subset of lattice sites, with marginalization models (MAMs), which approximate the probability of any partial configuration in a single forward pass and substantially reduce memory requirements. This combination enables models trained on smaller lattices to be reused for sampling larger systems, while supporting expressive Transformer architectures with lattice-aware positional encodings at manageable computational cost. We demonstrate that Transformer-based any-order MAMs achieve more accurate free energies than multilayer perceptron-based ARMs on both the two-dimensional Ising model and CuAu alloys, faithfully capturing phase transitions and critical behavior. Overall, our framework scales from $10 \times 10$ to $20 \times 20$ Ising systems and from $2 \times 2 \times 4$ to $4 \times 4 \times 8$ CuAu supercells at reduced computational cost compared to conventional sampling methods.

Elton Pan, Soonhyoung Kwon, Sulin Liu et al.

The synthesis of crystalline materials, such as zeolites, remains a significant challenge due to a high-dimensional synthesis space, intricate structure-synthesis relationships and time-consuming experiments. Considering the one-to-many relationship between structure and synthesis, we propose DiffSyn, a generative diffusion model trained on over 23,000 synthesis recipes spanning 50 years of literature. DiffSyn generates probable synthesis routes conditioned on a desired zeolite structure and an organic template. DiffSyn achieves state-of-the-art performance by capturing the multi-modal nature of structure-synthesis relationships. We apply DiffSyn to differentiate among competing phases and generate optimal synthesis routes. As a proof of concept, we synthesize a UFI material using DiffSyn-generated synthesis routes. These routes, rationalized by density functional theory binding energies, resulted in the successful synthesis of a UFI material with a high Si/Al$_{\text{ICP}}$ of 19.0, which is expected to improve thermal stability and is higher than that of any previously recorded.

Athindran Ramesh Kumar, Sulin Liu, Jaime F. Fisac et al.

Safety-critical applications require controllers/policies that can guarantee safety with high confidence. The control barrier function is a useful tool to guarantee safety if we have access to the ground-truth system dynamics. In practice, we have inaccurate knowledge of the system dynamics, which can lead to unsafe behaviors due to unmodeled residual dynamics. Learning the residual dynamics with deterministic machine learning models can prevent the unsafe behavior but can fail when the predictions are imperfect. In this situation, a probabilistic learning method that reasons about the uncertainty of its predictions can help provide robust safety margins. In this work, we use a Gaussian process to model the projection of the residual dynamics onto a control barrier function. We propose a novel optimization procedure to generate safe controls that can guarantee safety with high probability. The safety filter is provided with the ability to reason about the uncertainty of the predictions from the GP. We show the efficacy of this method through experiments on Segway and Quadrotor simulations. Our proposed probabilistic approach is able to reduce the number of safety violations significantly as compared to the deterministic approach with a neural network.

Hossein Valavi, Sulin Liu, Peter J. Ramadge

We revisit the landscape of the simple matrix factorization problem. For low-rank matrix factorization, prior work has shown that there exist infinitely many critical points all of which are either global minima or strict saddles. At a strict saddle the minimum eigenvalue of the Hessian is negative. Of interest is whether this minimum eigenvalue is uniformly bounded below zero over all strict saddles. To answer this we consider orbits of critical points under the general linear group. For each orbit we identify a representative point, called a canonical point. If a canonical point is a strict saddle, so is every point on its orbit. We derive an expression for the minimum eigenvalue of the Hessian at each canonical strict saddle and use this to show that the minimum eigenvalue of the Hessian over the set of strict saddles is not uniformly bounded below zero. We also show that a known invariance property of gradient flow ensures the solution of gradient flow only encounters critical points on an invariant manifold $\mathcal{M}_C$ determined by the initial condition. We show that, in contrast to the general situation, the minimum eigenvalue of strict saddles in $\mathcal{M}_{0}$ is uniformly bounded below zero. We obtain an expression for this bound in terms of the singular values of the matrix being factorized. This bound depends on the size of the nonzero singular values and on the separation between distinct nonzero singular values of the matrix.

Sulin Liu, Sinno Jialin Pan, Qirong Ho

Multi-task learning aims to learn multiple tasks jointly by exploiting their relatedness to improve the generalization performance for each task. Traditionally, to perform multi-task learning, one needs to centralize data from all the tasks to a single machine. However, in many real-world applications, data of different tasks may be geo-distributed over different local machines. Due to heavy communication caused by transmitting the data and the issue of data privacy and security, it is impossible to send data of different task to a master machine to perform multi-task learning. Therefore, in this paper, we propose a distributed multi-task learning framework that simultaneously learns predictive models for each task as well as task relationships between tasks alternatingly in the parameter server paradigm. In our framework, we first offer a general dual form for a family of regularized multi-task relationship learning methods. Subsequently, we propose a communication-efficient primal-dual distributed optimization algorithm to solve the dual problem by carefully designing local subproblems to make the dual problem decomposable. Moreover, we provide a theoretical convergence analysis for the proposed algorithm, which is specific for distributed multi-task relationship learning. We conduct extensive experiments on both synthetic and real-world datasets to evaluate our proposed framework in terms of effectiveness and convergence.