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Graph neural networks (GNNs) have been shown to be astonishingly capable models for molecular property prediction, particularly as surrogates for expensive density functional theory calculations of relaxed energy for novel material discovery. However, one limitation of GNNs in this context is the lack of useful uncertainty prediction methods, as this is critical to the material discovery pipeline. In this work, we show that uncertainty quantification for relaxed energy calculations is more complex than uncertainty quantification for other kinds of molecular property prediction, due to the effect that structure optimizations have on the error distribution. We propose that distribution-free techniques are more useful tools for assessing calibration, recalibrating, and developing uncertainty prediction methods for GNNs performing relaxed energy calculations. We also develop a relaxed energy task for evaluating uncertainty methods for equivariant GNNs, based on distribution-free recalibration and using the Open Catalyst Project dataset. We benchmark a set of popular uncertainty prediction methods on this task, and show that latent distance methods, with our novel improvements, are the most well-calibrated and economical approach for relaxed energy calculations. Finally, we demonstrate that our latent space distance method produces results which align with our expectations on a clustering example, and on specific equation of state and adsorbate coverage examples from outside the training dataset.

Perspective distortion (PD) causes unprecedented changes in shape, size, orientation, angles, and other spatial relationships of visual concepts in images. Precisely estimating camera intrinsic and extrinsic parameters is a challenging task that prevents synthesizing perspective distortion. Non-availability of dedicated training data poses a critical barrier to developing robust computer vision methods. Additionally, distortion correction methods make other computer vision tasks a multi-step approach and lack performance. In this work, we propose mitigating perspective distortion (MPD) by employing a fine-grained parameter control on a specific family of M\"obius transform to model real-world distortion without estimating camera intrinsic and extrinsic parameters and without the need for actual distorted data. Also, we present a dedicated perspectively distorted benchmark dataset, ImageNet-PD, to benchmark the robustness of deep learning models against this new dataset. The proposed method outperforms existing benchmarks, ImageNet-E and ImageNet-X. Additionally, it significantly improves performance on ImageNet-PD while consistently performing on standard data distribution. Notably, our method shows improved performance on three PD-affected real-world applications crowd counting, fisheye image recognition, and person re-identification and one PD-affected challenging CV task: object detection. The source code, dataset, and models are available on the project webpage at //prakashchhipa.github.io/projects/mpd.

Representing and rendering dynamic scenes has been an important but challenging task. Especially, to accurately model complex motions, high efficiency is usually hard to guarantee. To achieve real-time dynamic scene rendering while also enjoying high training and storage efficiency, we propose 4D Gaussian Splatting (4D-GS) as a holistic representation for dynamic scenes rather than applying 3D-GS for each individual frame. In 4D-GS, a novel explicit representation containing both 3D Gaussians and 4D neural voxels is proposed. A decomposed neural voxel encoding algorithm inspired by HexPlane is proposed to efficiently build Gaussian features from 4D neural voxels and then a lightweight MLP is applied to predict Gaussian deformations at novel timestamps. Our 4D-GS method achieves real-time rendering under high resolutions, 82 FPS at an 800$\times$800 resolution on an RTX 3090 GPU while maintaining comparable or better quality than previous state-of-the-art methods. More demos and code are available at //guanjunwu.github.io/4dgs/.

Ordinary differential equations (ODEs) are widely used to describe dynamical systems in science, but identifying parameters that explain experimental measurements is challenging. In particular, although ODEs are differentiable and would allow for gradient-based parameter optimization, the nonlinear dynamics of ODEs often lead to many local minima and extreme sensitivity to initial conditions. We therefore propose diffusion tempering, a novel regularization technique for probabilistic numerical methods which improves convergence of gradient-based parameter optimization in ODEs. By iteratively reducing a noise parameter of the probabilistic integrator, the proposed method converges more reliably to the true parameters. We demonstrate that our method is effective for dynamical systems of different complexity and show that it obtains reliable parameter estimates for a Hodgkin-Huxley model with a practically relevant number of parameters.

Variants of the GSEMO algorithm using multi-objective formulations have been successfully analyzed and applied to optimize chance-constrained submodular functions. However, due to the effect of the increasing population size of the GSEMO algorithm considered in these studies from the algorithms, the approach becomes ineffective if the number of trade-offs obtained grows quickly during the optimization run. In this paper, we apply the sliding-selection approach introduced in [21] to the optimization of chance-constrained monotone submodular functions. We theoretically analyze the resulting SW-GSEMO algorithm which successfully limits the population size as a key factor that impacts the runtime and show that this allows it to obtain better runtime guarantees than the best ones currently known for the GSEMO. In our experimental study, we compare the performance of the SW-GSEMO to the GSEMO and NSGA-II on the maximum coverage problem under the chance constraint and show that the SW-GSEMO outperforms the other two approaches in most cases. In order to get additional insights into the optimization behavior of SW-GSEMO, we visualize the selection behavior of SW-GSEMO during its optimization process and show it beats other algorithms to obtain the highest quality of solution in variable instances.

Offline Reinforcement Learning (ORL) is a promising approach to reduce the high sample complexity of traditional Reinforcement Learning (RL) by eliminating the need for continuous environmental interactions. ORL exploits a dataset of pre-collected transitions and thus expands the range of application of RL to tasks in which the excessive environment queries increase training time and decrease efficiency, such as in modern AAA games. This paper introduces OfflineMania a novel environment for ORL research. It is inspired by the iconic TrackMania series and developed using the Unity 3D game engine. The environment simulates a single-agent racing game in which the objective is to complete the track through optimal navigation. We provide a variety of datasets to assess ORL performance. These datasets, created from policies of varying ability and in different sizes, aim to offer a challenging testbed for algorithm development and evaluation. We further establish a set of baselines for a range of Online RL, ORL, and hybrid Offline to Online RL approaches using our environment.

Anomaly synthesis strategies can effectively enhance unsupervised anomaly detection. However, existing strategies have limitations in the coverage and controllability of anomaly synthesis, particularly for weak defects that are very similar to normal regions. In this paper, we propose Global and Local Anomaly co-Synthesis Strategy (GLASS), a novel unified framework designed to synthesize a broader coverage of anomalies under the manifold and hypersphere distribution constraints of Global Anomaly Synthesis (GAS) at the feature level and Local Anomaly Synthesis (LAS) at the image level. Our method synthesizes near-in-distribution anomalies in a controllable way using Gaussian noise guided by gradient ascent and truncated projection. GLASS achieves state-of-the-art results on the MVTec AD (detection AUROC of 99.9\%), VisA, and MPDD datasets and excels in weak defect detection. The effectiveness and efficiency have been further validated in industrial applications for woven fabric defect detection. The code and dataset are available at: \url{//github.com/cqylunlun/GLASS}.

Stochastic approximation is a class of algorithms that update a vector iteratively, incrementally, and stochastically, including, e.g., stochastic gradient descent and temporal difference learning. One fundamental challenge in analyzing a stochastic approximation algorithm is to establish its stability, i.e., to show that the stochastic vector iterates are bounded almost surely. In this paper, we extend the celebrated Borkar-Meyn theorem for stability from the Martingale difference noise setting to the Markovian noise setting, which greatly improves its applicability in reinforcement learning, especially in those off-policy reinforcement learning algorithms with linear function approximation and eligibility traces. Central to our analysis is the diminishing asymptotic rate of change of a few functions, which is implied by both a form of strong law of large numbers and a commonly used V4 Lyapunov drift condition and trivially holds if the Markov chain is finite and irreducible.

We provide an algorithm for the simultaneous system identification and model predictive control of nonlinear systems. The algorithm has finite-time near-optimality guarantees and asymptotically converges to the optimal (non-causal) controller. Particularly, the algorithm enjoys sublinear dynamic regret, defined herein as the suboptimality against an optimal clairvoyant controller that knows how the unknown disturbances and system dynamics will adapt to its actions. The algorithm is self-supervised and applies to control-affine systems with unknown dynamics and disturbances that can be expressed in reproducing kernel Hilbert spaces. Such spaces can model external disturbances and modeling errors that can even be adaptive to the system's state and control input. For example, they can model wind and wave disturbances to aerial and marine vehicles, or inaccurate model parameters such as inertia of mechanical systems. The algorithm first generates random Fourier features that are used to approximate the unknown dynamics or disturbances. Then, it employs model predictive control based on the current learned model of the unknown dynamics (or disturbances). The model of the unknown dynamics is updated online using least squares based on the data collected while controlling the system. We validate our algorithm in both hardware experiments and physics-based simulations. The simulations include (i) a cart-pole aiming to maintain the pole upright despite inaccurate model parameters, and (ii) a quadrotor aiming to track reference trajectories despite unmodeled aerodynamic drag effects. The hardware experiments include a quadrotor aiming to track a circular trajectory despite unmodeled aerodynamic drag effects, ground effects, and wind disturbances.

Incompleteness is a common problem for existing knowledge graphs (KGs), and the completion of KG which aims to predict links between entities is challenging. Most existing KG completion methods only consider the direct relation between nodes and ignore the relation paths which contain useful information for link prediction. Recently, a few methods take relation paths into consideration but pay less attention to the order of relations in paths which is important for reasoning. In addition, these path-based models always ignore nonlinear contributions of path features for link prediction. To solve these problems, we propose a novel KG completion method named OPTransE. Instead of embedding both entities of a relation into the same latent space as in previous methods, we project the head entity and the tail entity of each relation into different spaces to guarantee the order of relations in the path. Meanwhile, we adopt a pooling strategy to extract nonlinear and complex features of different paths to further improve the performance of link prediction. Experimental results on two benchmark datasets show that the proposed model OPTransE performs better than state-of-the-art methods.