Henrik Christiansen, Federico Errica, Francesco Alesiani
The performance of Hamiltonian Monte Carlo simulations crucially depends on both the integration timestep and the number of integration steps. We present an adaptive general-purpose framework to automatically tune such parameters, based on a local loss function which promotes the fast exploration of phase-space. We show that a good correspondence between loss and autocorrelation time can be established, allowing for gradient-based optimization using a fully-differentiable set-up. The loss is constructed in such a way that it also allows for gradient-driven learning of a distribution over the number of integration steps. Our approach is demonstrated for the one-dimensional harmonic oscillator and alanine dipeptide, a small protein common as a test case for simulation methods. Through the application to the harmonic oscillator, we highlight the importance of not using a fixed timestep to avoid a rugged loss surface with many local minima, otherwise trapping the optimization. In the case of alanine dipeptide, by tuning the only free parameter of our loss definition, we find a good correspondence between it and the autocorrelation times, resulting in a $>100$ fold speed up in optimization of simulation parameters compared to a grid-search. For this system, we also extend the integrator to allow for atom-dependent timesteps, providing a further reduction of $25\%$ in autocorrelation times.
Empirical risk minimization can lead to poor generalization behavior on unseen environments if the learned model does not capture invariant feature representations. Invariant risk minimization (IRM) is a recent proposal for discovering environment-invariant representations. IRM was introduced by Arjovsky et al. (2019) and extended by Ahuja et al. (2020). IRM assumes that all environments are available to the learning system at the same time. With this work, we generalize the concept of IRM to scenarios where environments are observed sequentially. We show that existing approaches, including those designed for continual learning, fail to identify the invariant features and models across sequentially presented environments. We extend IRM under a variational Bayesian and bilevel framework, creating a general approach to continual invariant risk minimization. We also describe a strategy to solve the optimization problems using a variant of the alternating direction method of multiplier (ADMM). We show empirically using multiple datasets and with multiple sequential environments that the proposed methods outperform or is competitive with prior approaches.
Henrik Christiansen, Takashi Maruyama, Federico Errica et al.
We present an end-to-end differentiable molecular simulation framework (DIMOS) for molecular dynamics and Monte Carlo simulations. DIMOS easily integrates machine-learning-based interatomic potentials and implements classical force fields including an efficient implementation of particle-mesh Ewald. Thanks to its modularity, both classical and machine-learning-based approaches can be easily combined into a hybrid description of the system (ML/MM). By supporting key molecular dynamics features such as efficient neighborlists and constraint algorithms for larger time steps, the framework makes steps in bridging the gap between hand-optimized simulation engines and the flexibility of a \verb|PyTorch| implementation. We show that due to improved linear instead of quadratic scaling as function of system size DIMOS is able to obtain speed-up factors of up to $170\times$ for classical force field simulations against another fully differentiable simulation framework. The advantage of differentiability is demonstrated by an end-to-end optimization of the proposal distribution in a Markov Chain Monte Carlo simulation based on Hamiltonian Monte Carlo (HMC). Using these optimized simulation parameters a $3\times$ acceleration is observed in comparison to ad-hoc chosen simulation parameters. The code is available at https://github.com/nec-research/DIMOS.
Measuring the dependence of data plays a central role in statistics and machine learning. In this work, we summarize and generalize the main idea of existing information-theoretic dependence measures into a higher-level perspective by the Shearer's inequality. Based on our generalization, we then propose two measures, namely the matrix-based normalized total correlation ($T_α^*$) and the matrix-based normalized dual total correlation ($D_α^*$), to quantify the dependence of multiple variables in arbitrary dimensional space, without explicit estimation of the underlying data distributions. We show that our measures are differentiable and statistically more powerful than prevalent ones. We also show the impact of our measures in four different machine learning problems, namely the gene regulatory network inference, the robust machine learning under covariate shift and non-Gaussian noises, the subspace outlier detection, and the understanding of the learning dynamics of convolutional neural networks (CNNs), to demonstrate their utilities, advantages, as well as implications to those problems. Code of our dependence measure is available at: https://bit.ly/AAAI-dependence
Ammar Shaker, Francesco Alesiani, Shujian Yu et al.
Continual learning (CL) studies the problem of learning a sequence of tasks, one at a time, such that the learning of each new task does not lead to the deterioration in performance on the previously seen ones while exploiting previously learned features. This paper presents Bilevel Continual Learning (BiCL), a general framework for continual learning that fuses bilevel optimization and recent advances in meta-learning for deep neural networks. BiCL is able to train both deep discriminative and generative models under the conservative setting of the online continual learning. Experimental results show that BiCL provides competitive performance in terms of accuracy for the current task while reducing the effect of catastrophic forgetting. This is a concurrent work with [1]. We submitted it to AAAI 2020 and IJCAI 2020. Now we put it on the arxiv for record. Different from [1], we also consider continual generative model as well. At the same time, the authors are aware of a recent proposal on bilevel optimization based coreset construction for continual learning [2]. [1] Q. Pham, D. Sahoo, C. Liu, and S. C. Hoi. Bilevel continual learning. arXiv preprint arXiv:2007.15553, 2020. [2] Z. Borsos, M. Mutny, and A. Krause. Coresets via bilevel optimization for continual learning and streaming. arXiv preprint arXiv:2006.03875, 2020
Shujian Yu, Francesco Alesiani, Ammar Shaker et al.
We present a novel methodology to jointly perform multi-task learning and infer intrinsic relationship among tasks by an interpretable and sparse graph. Unlike existing multi-task learning methodologies, the graph structure is not assumed to be known a priori or estimated separately in a preprocessing step. Instead, our graph is learned simultaneously with model parameters of each task, thus it reflects the critical relationship among tasks in the specific prediction problem. We characterize graph structure with its weighted adjacency matrix and show that the overall objective can be optimized alternatively until convergence. We also show that our methodology can be simply extended to a nonlinear form by being embedded into a multi-head radial basis function network (RBFN). Extensive experiments, against six state-of-the-art methodologies, on both synthetic data and real-world applications suggest that our methodology is able to reduce generalization error, and, at the same time, reveal a sparse graph over tasks that is much easier to interpret.
Francesco Alesiani, Shujian Yu, Ammar Shaker et al.
Interpretable Multi-Task Learning can be expressed as learning a sparse graph of the task relationship based on the prediction performance of the learned models. Since many natural phenomenon exhibit sparse structures, enforcing sparsity on learned models reveals the underlying task relationship. Moreover, different sparsification degrees from a fully connected graph uncover various types of structures, like cliques, trees, lines, clusters or fully disconnected graphs. In this paper, we propose a bilevel formulation of multi-task learning that induces sparse graphs, thus, revealing the underlying task relationships, and an efficient method for its computation. We show empirically how the induced sparse graph improves the interpretability of the learned models and their relationship on synthetic and real data, without sacrificing generalization performance. Code at https://bit.ly/GraphGuidedMTL
Shujian Yu, Ammar Shaker, Francesco Alesiani et al.
We propose a simple yet powerful test statistic to quantify the discrepancy between two conditional distributions. The new statistic avoids the explicit estimation of the underlying distributions in highdimensional space and it operates on the cone of symmetric positive semidefinite (SPS) matrix using the Bregman matrix divergence. Moreover, it inherits the merits of the correntropy function to explicitly incorporate high-order statistics in the data. We present the properties of our new statistic and illustrate its connections to prior art. We finally show the applications of our new statistic on three different machine learning problems, namely the multi-task learning over graphs, the concept drift detection, and the information-theoretic feature selection, to demonstrate its utility and advantage. Code of our statistic is available at https://bit.ly/BregmanCorrentropy.
Many real-world large-scale regression problems can be formulated as Multi-task Learning (MTL) problems with a massive number of tasks, as in retail and transportation domains. However, existing MTL methods still fail to offer both the generalization performance and the scalability for such problems. Scaling up MTL methods to problems with a tremendous number of tasks is a big challenge. Here, we propose a novel algorithm, named Convex Clustering Multi-Task regression Learning (CCMTL), which integrates with convex clustering on the k-nearest neighbor graph of the prediction models. Further, CCMTL efficiently solves the underlying convex problem with a newly proposed optimization method. CCMTL is accurate, efficient to train, and empirically scales linearly in the number of tasks. On both synthetic and real-world datasets, the proposed CCMTL outperforms seven state-of-the-art (SoA) multi-task learning methods in terms of prediction accuracy as well as computational efficiency. On a real-world retail dataset with 23,812 tasks, CCMTL requires only around 30 seconds to train on a single thread, while the SoA methods need up to hours or even days.