Molecular property prediction (MPP) is integral to drug discovery and material science, but often faces the challenge of data scarcity in real-world scenarios. Addressing this, few-shot molecular property prediction (FSMPP) has been developed. Unlike other few-shot tasks, FSMPP typically employs a pre-trained molecular encoder and a context-aware classifier, benefiting from molecular pre-training and molecular context information.

The Procrustes-Wasserstein problem consists in matching two high-dimensional point clouds in an unsupervised setting, and has many applications in natural language processing and computer vision. We consider a planted model with two datasets $X,Y$ that consist of $n$ datapoints in $\mathbb{R}^d$, where $Y$ is a noisy version of $X$, up to an orthogonal transformation and a relabeling of the data points. This setting is related to the graph alignment problem in geometric models.In this work, we focus on the euclidean transport cost between the point clouds as a measure of performance for the alignment. We first establish information-theoretic results, in the high ($d \gg \log n$) and low ($d \ll \log n$) dimensional regimes. We then study computational aspects and propose the'Ping-Pong algorithm', alternatively estimating the orthogonal transformation and the relabeling, initialized via a Franke-Wolfe convex relaxation. We give sufficient conditions for the method to retrieve the planted signal after one single step. We provide experimental results to compare the proposed approach with the state-of-the-art method of Grave et al. (2019).

We study the optimal memorization capacity of modern Hopfield models and Kernelized Hopfield Models (KHMs), a transformer-compatible class of Dense Associative Memories.We present a tight analysis by establishing a connection between the memory configuration of KHMs and spherical codes from information theory. Specifically, we treat the stored memory set as a specialized spherical code.This enables us to cast the memorization problem in KHMs into a point arrangement problem on a hypersphere.We show that the optimal capacity of KHMs occurs when the feature space allows memories to form an optimal spherical code.This unique perspective leads to: 1. An analysis of how KHMs achieve optimal memory capacity, and identify corresponding necessary conditions. Importantly, we establish an upper capacity bound that matches the well-known exponential lower bound in the literature. This provides the first tight and optimal asymptotic memory capacity for modern Hopfield models.2. A sub-linear time algorithm $\mathtt{U}\text{-}\mathtt{Hop}$+ to reach KHMs' optimal capacity. 3. An analysis of the scaling behavior of the required feature dimension relative to the number of stored memories.These efforts improve both the retrieval capability of KHMs and the representation learning of corresponding transformers.Experimentally, we provide thorough numerical results to back up theoretical findings.

Solving parametric partial differential equations (PDEs) presents significant challenges for data-driven methods due to the sensitivity of spatio-temporal dynamics to variations in PDE parameters. Machine learning approaches often struggle to capture this variability. To address this, data-driven approaches learn parametric PDEs by sampling a very large variety of trajectories with varying PDE parameters. We first show that incorporating conditioning mechanisms for learning parametric PDEs is essential and that among them, \textit{adaptive conditioning}, allows stronger generalization. As existing adaptive conditioning methods do not scale well with respect to the number of parameters to adapt in the neural solver, we propose GEPS, a simple adaptation mechanism to boost GEneralization in Pde Solvers via a first-order optimization and low-rank rapid adaptation of a small set of context parameters. We demonstrate the versatility of our approach for both fully data-driven and for physics-aware neural solvers. Validation performed on a whole range of spatio-temporal forecasting problems demonstrates excellent performance for generalizing to unseen conditions including initial conditions, PDE coefficients, forcing terms and solution domain.

We introduce the framework of performative control, where the policy chosen by the controller affects the underlying dynamics of the control system.

Bilevel Optimization has experienced significant advancements recently with the introduction of new efficient algorithms. Mirroring the success in single-level optimization, stochastic gradient-based algorithms are widely used in bilevel optimization. However, a common limitation in these algorithms is the presumption of independent sampling, which can lead to increased computational costs due to the unique hyper-gradient structure in bilevel problems. To address this challenge, we study the example-selection strategy for bilevel optimization in this work. More specifically, we introduce a without-replacement sampling based algorithm which achieves a faster convergence rate compared to its counterparts that rely on independent sampling. Beyond the standard bilevel optimization formulation, we extend our discussion to conditional bilevel optimization and also two special cases: minimax and compositional optimization.

The design of Artificial Neural Network (ANN) is inspired by the working patterns of the human brain. Connections in biological neural networks are sparse, as they only exist between few neurons. Meanwhile, the sparse representation in ANNs has been shown to possess significant advantages. Activation responses of ANNs are typically expected to promote sparse representations, where key signals get activated while irrelevant/redundant signals are suppressed. It can be observed that samples of each category are only correlated with sparse and specific channels in ANNs. However, existing activation mechanisms often struggle to suppress signals from other irrelevant channels entirely, and these signals have been verified to be detrimental to the network's final decision.

Federated learning (FL) is inherently susceptible to privacy breaches and poisoning attacks. To tackle these challenges, researchers have separately devised secure aggregation mechanisms to protect data privacy and robust aggregation methods that withstand poisoning attacks. However, simultaneously addressing both concerns is challenging; secure aggregation facilitates poisoning attacks as most anomaly detection techniques require access to unencrypted local model updates, which are obscured by secure aggregation. Few recent efforts to simultaneously tackle both challenges offen depend on impractical assumption of non-colluding two-server setups that disrupt FL's topology, or three-party computation which introduces scalability issues, complicating deployment and application. To overcome this dilemma, this paper introduce a Dual Defense Federated learning (DDFed) framework.

Bird's-eye-view (BEV) map layout estimation requires an accurate and full understanding of the semantics for the environmental elements around the ego car to make the results coherent and realistic. Due to the challenges posed by occlusion, unfavourable imaging conditions and low resolution, \emph{generating} the BEV semantic maps corresponding to corrupted or invalid areas in the perspective view (PV) is appealing very recently.

Label distribution learning is a powerful learning paradigm to deal with label polysemy and has been widely applied in many practical tasks. A significant obstacle to the effective utilization of label distribution is the substantial expenses of accurate quantifying the label distributions. To tackle this challenge, label enhancement methods automatically infer label distributions from more easily accessible multi-label data based on binary annotations. However, the binary annotation of multi-label data requires experts to accurately assess whether each label can describe the instance, which may diminish the annotating efficiency and heighten the risk of erroneous annotation since the relationship between the label and the instance is unclear in many practical scenarios. Therefore, we propose to predict label distribution from ternary labels, allowing experts to annotate labels in a three-way annotation scheme.