Miracle-dz/UniFAR-FTUs huggingface dataset:
Empowering Collaborative Filtering with Principled Adversarial Contrastive Loss

Contrastive Learning (CL) has achieved impressive performance in self-supervised learning tasks, showing superior generalization ability. Inspired by the success, adopting CL into collaborative filtering (CF) is prevailing in semi-supervised top-K recommendations. The basic idea is to routinely conduct heuristic-based data augmentation and apply contrastive losses (e.g., InfoNCE) on the augmented views. Yet, some CF-tailored challenges make this adoption suboptimal, such as the issue of out-of-distribution, the risk of false negatives, and the nature of top-K evaluation. They necessitate the CL-based CF scheme to focus more on mining hard negatives and distinguishing false negatives from the vast unlabeled user-item interactions, for informative contrast signals. Worse still, there is limited understanding of contrastive loss in CF methods, especially w.r. t. its generalization ability. To bridge the gap, we delve into the reasons underpinning the success of contrastive loss in CF, and propose a principled Adversarial InfoNCE loss (AdvInfoNCE), which is a variant of InfoNCE, specially tailored for CF methods. AdvInfoNCE adaptively explores and assigns hardness to each negative instance in an adversarial fashion and further utilizes a fine-grained hardness-aware ranking criterion to empower the recommender's generalization ability. Training CF models with AdvInfoNCE, we validate the effectiveness of AdvInfoNCE on both synthetic and real-world benchmark datasets, thus showing its generalization ability to mitigate out-of-distribution problems. Given the theoretical guarantees and empirical superiority of AdvInfoNCE over most contrastive loss functions, we advocate its adoption as a standard loss in recommender systems, particularly for the out-of-distribution tasks. Codes are available at https://github.com/LehengTHU/AdvInfoNCE.
Bayes beats Cross Validation: Efficient and Accurate Ridge Regression via Expectation Maximization

We present a novel method for tuning the regularization hyper-parameter, $\lambda$, of a ridge regression that is faster to compute than leave-one-out cross-validation (LOOCV) while yielding estimates of the regression parameters of equal, or particularly in the setting of sparse covariates, superior quality to those obtained by minimising the LOOCV risk. The LOOCV risk can suffer from multiple and bad local minima for finite $n$ and thus requires the specification of a set of candidate $\lambda$, which can fail to provide good solutions. In contrast, we show that the proposed method is guaranteed to find a unique optimal solution for large enough $n$, under relatively mild conditions, without requiring the specification of any difficult to determine hyper-parameters. This is based on a Bayesian formulation of ridge regression that we prove to have a unimodal posterior for large enough $n$, allowing for both the optimal $\lambda$ and the regression coefficients to be jointly learned within an iterative expectation maximization (EM) procedure. Importantly, we show that by utilizing an appropriate preprocessing step, a single iteration of the main EM loop can be implemented in $O(\min(n, p))$ operations, for input data with $n$ rows and $p$ columns. In contrast, evaluating a single value of $\lambda$ using fast LOOCV costs $O(n \min(n, p))$ operations when using the same preprocessing. This advantage amounts to an asymptotic improvement of a factor of $l$ for $l$ candidate values for $\lambda$ (in the regime $q, p \in O(\sqrt{n})$ where $q$ is the number of regression targets).
Bridging Distributionally Robust Learning and Offline RL: An Approach to Mitigate Distribution Shift and Partial Data Coverage

The goal of an offline reinforcement learning (RL) algorithm is to learn optimal polices using historical (offline) data, without access to the environment for online exploration. One of the main challenges in offline RL is the distribution shift which refers to the difference between the state-action visitation distribution of the data generating policy and the learning policy. Many recent works have used the idea of pessimism for developing offline RL algorithms and characterizing their sample complexity under a relatively weak assumption of single policy concentrability. Different from the offline RL literature, the area of distributionally robust learning (DRL) offers a principled framework that uses a minimax formulation to tackle model mismatch between training and testing environments. In this work, we aim to bridge these two areas by showing that the DRL approach can be used to tackle the distributional shift problem in offline RL. In particular, we propose two offline RL algorithms using the DRL framework, for the tabular and linear function approximation settings, and characterize their sample complexity under the single policy concentrability assumption. We also demonstrate the superior performance our proposed algorithm through simulation experiments.
The Bayesian Stability Zoo

We show that many definitions of stability found in the learning theory literature are equivalent to one another. We distinguish between two families of definitions of stability: distribution-dependent and distribution-independent Bayesian stability. Within each family, we establish equivalences between various definitions, encompassing approximate differential privacy, pure differential privacy, replicability, global stability, perfect generalization, TV stability, mutual information stability, KL-divergence stability, and R\'enyi-divergence stability. Along the way, we prove boosting results that enable the amplification of the stability of a learning rule. This work is a step towards a more systematic taxonomy of stability notions in learning theory, which can promote clarity and an improved understanding of an array of stability concepts that have emerged in recent years.
Posterior Sampling with Delayed Feedback for Reinforcement Learning with Linear Function Approximation

Recent studies in reinforcement learning (RL) have made significant progress by leveraging function approximation to alleviate the sample complexity hurdle for better performance. Despite the success, existing provably efficient algorithms typically rely on the accessibility of immediate feedback upon taking actions. The failure to account for the impact of delay in observations can significantly degrade the performance of real-world systems due to the regret blow-up. In this work, we tackle the challenge of delayed feedback in RL with linear function approximation by employing posterior sampling, which has been shown to empirically outperform the popular UCB algorithms in a wide range of regimes. We first introduce Delayed-PSVI, an optimistic value-based algorithm that effectively explores the value function space via noise perturbation with posterior sampling. We provide the first analysis for posterior sampling algorithms with delayed feedback in RL and show our algorithm achieves $\widetilde{O}(\sqrt{d^3H^3 T} + d^2H^2 E[\tau])$ worst-case regret in the presence of unknown stochastic delays. Here $E[\tau]$ is the expected delay. To further improve its computational efficiency and to expand its applicability in high-dimensional RL problems, we incorporate a gradient-based approximate sampling scheme via Langevin dynamics for Delayed-LPSVI, which maintains the same order-optimal regret guarantee with $\widetilde{O}(dHK)$ computational cost. Empirical evaluations are performed to demonstrate the statistical and computational efficacy of our algorithms.
Temporally Disentangled Representation Learning under Unknown Nonstationarity

In unsupervised causal representation learning for sequential data with time-delayed latent causal influences, strong identifiability results for the disentanglement of causally-related latent variables have been established in stationary settings by leveraging temporal structure. However, in nonstationary setting, existing work only partially addressed the problem by either utilizing observed auxiliary variables (e.g., class labels and/or domain indexes) as side information or assuming simplified latent causal dynamics. Both constrain the method to a limited range of scenarios. In this study, we further explored the Markov Assumption under time-delayed causally related process in nonstationary setting and showed that under mild conditions, the independent latent components can be recovered from their nonlinear mixture up to a permutation and a component-wise transformation, without the observation of auxiliary variables. We then introduce NCTRL, a principled estimation framework, to reconstruct time-delayed latent causal variables and identify their relations from measured sequential data only. Empirical evaluations demonstrated the reliable identification of time-delayed latent causal influences, with our methodology substantially outperforming existing baselines that fail to exploit the nonstationarity adequately and then, consequently, cannot distinguish distribution shifts.
Engineering the Kitaev spin liquid in a quantum dot system

The Kitaev model on a honeycomb lattice may provide a robust topological quantum memory platform, but finding a material that realizes the unique spin liquid phase remains a considerable challenge. We demonstrate that an effective Kitaev Hamiltonian can arise from a half-filled Fermi-Hubbard Hamiltonian where each site can experience a magnetic field in a different direction. As such, we provide a method for realizing the Kitaev spin liquid on a single hexagonal plaquette made up of twelve quantum dots. Despite the small system size, there are clear signatures of the Kitaev spin-liquid ground state, and there is a range of parameters where these signatures are predicted, allowing a potential platform where Kitaev spin-liquid physics can be explored experimentally in quantum dot plaquettes.
PrObeD: Proactive Object Detection Wrapper

Previous research in $2D$ object detection focuses on various tasks, including detecting objects in generic and camouflaged images. These works are regarded as passive works for object detection as they take the input image as is. However, convergence to global minima is not guaranteed to be optimal in neural networks; therefore, we argue that the trained weights in the object detector are not optimal. To rectify this problem, we propose a wrapper based on proactive schemes, PrObeD, which enhances the performance of these object detectors by learning a signal. PrObeD consists of an encoder-decoder architecture, where the encoder network generates an image-dependent signal termed templates to encrypt the input images, and the decoder recovers this template from the encrypted images. We propose that learning the optimum template results in an object detector with an improved detection performance. The template acts as a mask to the input images to highlight semantics useful for the object detector. Finetuning the object detector with these encrypted images enhances the detection performance for both generic and camouflaged. Our experiments on MS-COCO, CAMO, COD$10$K, and NC$4$K datasets show improvement over different detectors after applying PrObeD. Our models/codes are available at https://github.com/vishal3477/Proactive-Object-Detection.
Generalized Firefly Algorithm for Optimal Transmit Beamforming

This paper proposes a generalized Firefly Algorithm (FA) to solve an optimization framework having objective function and constraints as multivariate functions of independent optimization variables. Four representative examples of how the proposed generalized FA can be adopted to solve downlink beamforming problems are shown for a classic transmit beamforming, cognitive beamforming, reconfigurable-intelligent-surfaces-aided (RIS-aided) transmit beamforming, and RIS-aided wireless power transfer (WPT). Complexity analyzes indicate that in large-antenna regimes the proposed FA approaches require less computational complexity than their corresponding interior point methods (IPMs) do, yet demand a higher complexity than the iterative and the successive convex approximation (SCA) approaches do. Simulation results reveal that the proposed FA attains the same global optimal solution as that of the IPM for an optimization problem in cognitive beamforming. On the other hand, the proposed FA approaches outperform the iterative, IPM and SCA in terms of obtaining better solution for optimization problems, respectively, for a classic transmit beamforming, RIS-aided transmit beamforming and RIS-aided WPT.
Hierarchical assembly is more robust than egalitarian assembly in synthetic capsids.

Self-assembly of complex and functional materials remains a grand challenge in soft material science. Efficient assembly depends on a delicate balance between thermodynamic and kinetic effects, requiring fine-tuning affinities and concentrations of subunits. By contrast, we introduce an assembly paradigm that allows large error-tolerance in the subunit affinity and helps avoid kinetic traps. Our combined experimental and computational approach uses a model system of triangular subunits programmed to assemble into T = 3 icosahedral capsids comprising 60 units. The experimental platform uses DNA origami to create monodisperse colloids whose three-dimensional geometry is controlled to nanometer precision, with two distinct bonds whose affinities are controlled to kBT precision, quantified in situ by static light scattering. The computational model uses a coarse-grained representation of subunits, short-ranged potentials, and Langevin dynamics. Experimental observations and modeling reveal that when the bond affinities are unequal, two distinct hierarchical assembly pathways occur, in which the subunits first form dimers in one case and pentamers in another. These hierarchical pathways produce complete capsids faster and are more robust against affinity variation than egalitarian pathways, in which all binding sites have equal strengths. This finding suggests that hierarchical assembly may be a general engineering principle for optimizing self-assembly of complex target structures.
Adversarial Examples Are Not Real Features

The existence of adversarial examples has been a mystery for years and attracted much interest. A well-known theory by \citet{ilyas2019adversarial} explains adversarial vulnerability from a data perspective by showing that one can extract non-robust features from adversarial examples and these features alone are useful for classification. However, the explanation remains quite counter-intuitive since non-robust features are mostly noise features to humans. In this paper, we re-examine the theory from a larger context by incorporating multiple learning paradigms. Notably, we find that contrary to their good usefulness under supervised learning, non-robust features attain poor usefulness when transferred to other self-supervised learning paradigms, such as contrastive learning, masked image modeling, and diffusion models. It reveals that non-robust features are not really as useful as robust or natural features that enjoy good transferability between these paradigms. Meanwhile, for robustness, we also show that naturally trained encoders from robust features are largely non-robust under AutoAttack. Our cross-paradigm examination suggests that the non-robust features are not really useful but more like paradigm-wise shortcuts, and robust features alone might be insufficient to attain reliable model robustness. Code is available at \url{https://github.com/PKU-ML/AdvNotRealFeatures}.
A Hubble Constant Estimate from Galaxy Cluster and type Ia SNe Observations

In this work, we constrain the Hubble constant parameter,$H_0$, using a combination of the Pantheon sample and galaxy clusters (GC) measurements from minimal cosmological assumptions. Assuming the validity of the cosmic distance duality relation, an estimator is created for $H_0$ that only depends on simple geometrical distances, which is evaluated from Pantheon and a GC angular diameter distance sample afterward. The statistical and systematic errors in GC measurements are summed in quadrature in our analysis. We find $H_0 = 67.22 \pm 6.07$ ${\rm \,km\, s^{-1}\, Mpc^{-1}}$ in $1\sigma$ confidence level. This measurement presents an error of around 9\%, showing that future and better GC measurements can shed light on the current Hubble tension.
Secular Orbital Dynamics of the Possibly Habitable Planet K2-18 b with and without the Proposed Inner Companion

The transiting planet K2-18 b is one of the best candidates for a relatively nearby world harboring biological life. The long-term orbital evolution of this planet is investigated using theoretical and purely numerical techniques for two possible configurations: A single planet orbiting the host star, and a two-planet system including the proposed inner planet close to the 4:1 mean motion rationalization. The emphasis is made on the secular changes of eccentricity and orbital inclination, which are important for the climate stability of the planet. It is demonstrated that the secular orbital dynamics of planet K2-18 b with an internal companion are accurately represented by the periodic eccentricity and inclination exchange on the time scales of a few Kyr. A single planet is not expected to experience fast orbital changes, with the much weaker tidal and rotation-driven perturbations mostly reflecting in a slow periastron and nodal precession. The tidal decay of the orbit is too insignificant on the time scale of the stellar age. However, the conditions for the habitability of a single K2-18 b planet are much improved if, like the Earth, it rotates faster than the mean motion and its rotation angle is tilted by a hypothetical moon. Milanković’s cycles of the habitable planet’s climate are discussed for both configurations.
Towards Combinatorial Generalization for Catalysts: A Kohn-Sham Charge-Density Approach

The Kohn-Sham equations underlie many important applications such as the discovery of new catalysts. Recent machine learning work on catalyst modeling has focused on prediction of the energy, but has so far not yet demonstrated significant out-of-distribution generalization. Here we investigate another approach based on the pointwise learning of the Kohn-Sham charge-density. On a new dataset of bulk catalysts with charge densities, we show density models can generalize to new structures with combinations of elements not seen at train time, a form of combinatorial generalization. We show that over 80% of binary and ternary test cases achieve faster convergence than standard baselines in Density Functional Theory, amounting to an average reduction of 13% in the number of iterations required to reach convergence, which may be of independent interest. Our results suggest that density learning is a viable alternative, trading greater inference costs for a step towards combinatorial generalization, a key property for applications.
Contextual Stochastic Bilevel Optimization

We introduce contextual stochastic bilevel optimization (CSBO) -- a stochastic bilevel optimization framework with the lower-level problem minimizing an expectation conditioned on some contextual information and the upper-level decision variable. This framework extends classical stochastic bilevel optimization when the lower-level decision maker responds optimally not only to the decision of the upper-level decision maker but also to some side information and when there are multiple or even infinite many followers. It captures important applications such as meta-learning, personalized federated learning, end-to-end learning, and Wasserstein distributionally robust optimization with side information (WDRO-SI). Due to the presence of contextual information, existing single-loop methods for classical stochastic bilevel optimization are unable to converge. To overcome this challenge, we introduce an efficient double-loop gradient method based on the Multilevel Monte-Carlo (MLMC) technique and establish its sample and computational complexities. When specialized to stochastic nonconvex optimization, our method matches existing lower bounds. For meta-learning, the complexity of our method does not depend on the number of tasks. Numerical experiments further validate our theoretical results.
Structural and magnetic properties of $\beta$-Li$_2$IrO$_3$ after grazing-angle focused ion beam thinning

Manipulating the size and orientation of quantum materials is often used to tune emergent phenomena, but precise control of these parameters is also necessary from an experimental point of view. Various synthesis techniques already exist, such as epitaxial thin film growth and chemical etching, that are capable of producing specific sample dimensions with high precision. However, certain materials exist as single crystals that are often difficult to manipulate, thereby limiting their studies to a certain subset of experimental techniques. One particular class of these materials are the lithium and sodium iridates that are promising candidates for hosting a Kitaev quantum spin liquid state. Here we present a controlled method of using a focused ion beam at grazing incidence to reduce the size of a $\beta$-Li$_2$IrO$_3$ single crystal to a thickness of 1 $\mu m$. Subsequent x-ray diffraction measurements show the lattice remains intact, albeit with a larger mosaic spread. The integrity of the magnetic order is also preserved as the temperature dependent magnetic diffraction peak follows the same trend as its bulk counterpart with a transition temperature at TN = 37.5 K. Our study demonstrates a technique that opens up the possibility of nonequilibrium experiments where submicron thin samples are often essential.
On the Fairness ROAD: Robust Optimization for Adversarial Debiasing

In the field of algorithmic fairness, significant attention has been put on group fairness criteria, such as Demographic Parity and Equalized Odds. Nevertheless, these objectives, measured as global averages, have raised concerns about persistent local disparities between sensitive groups. In this work, we address the problem of local fairness, which ensures that the predictor is unbiased not only in terms of expectations over the whole population, but also within any subregion of the feature space, unknown at training time. To enforce this objective, we introduce ROAD, a novel approach that leverages the Distributionally Robust Optimization (DRO) framework within a fair adversarial learning objective, where an adversary tries to infer the sensitive attribute from the predictions. Using an instance-level re-weighting strategy, ROAD is designed to prioritize inputs that are likely to be locally unfair, i.e. where the adversary faces the least difficulty in reconstructing the sensitive attribute. Numerical experiments demonstrate the effectiveness of our method: it achieves Pareto dominance with respect to local fairness and accuracy for a given global fairness level across three standard datasets, and also enhances fairness generalization under distribution shift.