The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research.

However, in general, theydo not express anypreference on the initial weight distribution beyond iid sampling.

Techniques for feedforward networks (FFNs) and convolutional networks (CNNs) are frequently reused across families, but the relationship between the underlying model classes is rarely made explicit. We introduce a unified node-level formalization with tensor-valued activations and show that generalized feedforward networks form a strict subset of generalized convolutional networks. Motivated by the mismatch in per-input parameterization between the two families, we propose model projection, a parameter-efficient transfer learning method for CNNs that freezes pretrained per-input-channel filters and learns a single scalar gate for each (output channel, input channel) contribution. Projection keeps all convolutional layers adaptable to downstream tasks while substantially reducing the number of trained parameters in convolutional layers. We prove that projected nodes take the generalized FFN form, enabling projected CNNs to inherit feedforward techniques that do not rely on homogeneous layer inputs. Experiments across multiple ImageNet-pretrained backbones and several downstream image classification datasets show that model projection is a strong transfer learning baseline under simple training recipes.

In this paper, we study the problem of learning in quantum games - and other classes of semidefinite games - with scalar, payoff-based feedback.For concreteness, we focus on the widely used matrix multiplicative weights (MMW) algorithm and, instead of requiring players to have full knowledge of the game (and/or each other's chosen states), we introduce a suite of minimal-information matrix multiplicative weights (3MW) methods tailored to different information frameworks.The main difficulty to attaining convergence in this setting is that, in contrast to classical finite games, quantum games have an infinite continuum of pure states (the quantum equivalent of pure strategies), so standard importance-weighting techniques for estimating payoff vectors cannot be employed.Instead, we borrow ideas from bandit convex optimization and we design a zeroth-order gradient sampler adapted to the semidefinite geometry of the problem at hand.As a first result, we show that the 3MW method with deterministic payoff feedback retains the $\mathcal{O}(1/\sqrt{T})$ convergence rate of the vanilla, full information MMW algorithm in quantum min-max games, even though the players only observe a single scalar.Subsequently, we relax the algorithm's information requirements even further and we provide a 3MW method that only requires players to observe a random realization of their payoff observable, and converges to equilibrium at an $\mathcal{O}(T^{-1/4})$ rate.Finally, going beyond zero-sum games, we show that a regularized variant of the proposed 3MW method guarantees local convergence with high probability to all equilibria that satisfy a certain first-order stability condition.

There has been enormous progress in the last few years in designing neural networks that respect the fundamental symmetries and coordinate freedoms of physical law. Some of these frameworks make use of irreducible representations, some make use of high-order tensor objects, and some apply symmetry-enforcing constraints. Different physical laws obey different combinations of fundamental symmetries, but a large fraction (possibly all) of classical physics is equivariant to translation, rotation, reflection (parity), boost (relativity), and permutations. Here we show that it is simple to parameterize universally approximating polynomial functions that are equivariant under these symmetries, or under the Euclidean, Lorentz, and Poincaré groups, at any dimensionality $d$. The key observation is that nonlinear O($d$)-equivariant (and related-group-equivariant) functions can be universally expressed in terms of a lightweight collection of scalars---scalar products and scalar contractions of the scalar, vector, and tensor inputs. We complement our theory with numerical examples that show that the scalar-based method is simple, efficient, and scalable.

We introduce a novel equivariant graph neural network (GNN) architecture designed to predict the tensorial response properties of molecules. Unlike traditional frameworks that focus on regressing scalar quantities and derive tensorial properties from their derivatives, our approach maintains $SO(3)$-equivariance through the use of local coordinate frames. Our GNN effectively captures geometric information by integrating scalar, vector, and tensor channels within a local message-passing framework. To assess the accuracy of our model, we apply it to predict the polarizabilities of molecules in the QM7-X dataset and show that tensorial message passing outperforms scalar message passing models. This work marks an advancement towards developing structured, geometry-aware neural models for molecular property prediction.

High-dimensional, heterogeneous data with complex feature interactions pose significant challenges for traditional predictive modeling approaches. While Projection to Latent Structures (PLS) remains a popular technique, it struggles to model complex non-linear relationships, especially in multivariate systems with high-dimensional correlation structures. This challenge is further compounded by simultaneous interactions across multiple scales, where local processing fails to capture crossgroup dependencies. Additionally, static feature weighting limits adaptability to contextual variations, as it ignores sample-specific relevance. To address these limitations, we propose a novel method that enhances predictive performance through novel architectural innovations. Our architecture introduces an adaptive kernel-based attention mechanism that processes distinct feature groups separately before integration, enabling capture of local patterns while preserving global relationships. Experimental results show substantial improvements in performance metrics, compared to the state-of-the-art methods across diverse datasets.