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Space Group Equivariant Crystal Diffusion

Neural Information Processing Systems

Accelerating inverse design of crystalline materials with generative models has significant implications for a range of technologies. Unlike other atomic systems, 3D crystals are invariant to discrete groups of isometries called the space groups. Crucially, these space group symmetries are known to heavily influence materials properties. We propose SGEquiDiff, a crystal generative model which naturally handles space group constraints with space group invariant likelihoods. SGEquiDiff consists of an SE(3)-invariant, telescoping discrete sampler of crystal lattices; permutation-invariant, transformer-based autoregressive sampling of Wyckoff positions, elements, and numbers of symmetrically unique atoms; and space group equivariant diffusion of atomic coordinates. We show that space group equivariant vector fields automatically live in the tangent spaces of the Wyckoff positions. SGEquiDiff achieves state-of-the-art performance on standard benchmark datasets as assessed by quantitative proxy metrics and quantum mechanical calculations.


Dynamics-Aligned Latent Imagination in Contextual World Models for Zero-Shot Generalization

Neural Information Processing Systems

Contextual Markov Decision Processes (cMDP) model this challenge, but existing methods often require explicit context variables (e.g., friction, gravity), limiting their use when contexts are latent or hard to measure. We introduce Dynamics-Aligned Latent Imagination (DALI), a framework integrated within the Dreamer architecture that infers latent context representations from agent-environment interactions. By training a self-supervised encoder to predict forward dynamics, DALI generates actionable representations conditioning the world model and policy, bridging perception and control. We theoretically prove this encoder is essential for efficient context inference and robust generalization. DALI's latent space enables counterfactual consistency: Perturbing a gravity-encoding dimension alters imagined rollouts in physically plausible ways. On challenging cMDP benchmarks, DALI achieves significant gains over context-unaware baselines, often surpassing context-aware baselines in extrapolation tasks, enabling zero-shot generalization to unseen contextual variations.


Semantic Representation Attack against Aligned Large Language Models

Neural Information Processing Systems

Large Language Models (LLMs) increasingly employ alignment techniques to prevent harmful outputs. Despite these safeguards, attackers can circumvent them by crafting prompts that induce LLMs to generate harmful content. Current methods typically target exact affirmative responses, suffering from limited convergence, unnatural prompts, and high computational costs. We introduce semantic representation attacks, a novel paradigm that fundamentally reconceptualizes adversarial objectives against aligned LLMs. Rather than targeting exact textual patterns, our approach exploits the semantic representation space that can elicit diverse responses that share equivalent harmful meanings. This innovation resolves the inherent trade-off between attack effectiveness and prompt naturalness that plagues existing methods. Our Semantic Representation Heuristic Search (SRHS) algorithm efficiently generates semantically coherent adversarial prompts by maintaining interpretability during incremental search. We establish rigorous theoretical guarantees for semantic convergence and demonstrate that SRHS achieves unprecedented attack success rates (89.4% averaged across 18 LLMs, including 100% on 11 models) while significantly reducing computational requirements. Extensive experiments show that our method consistently outperforms existing approaches.


Position: Benchmarking is Broken - Don't Let AI be Its Own Judge

Neural Information Processing Systems

The meteoric rise of Artificial Intelligence (AI), with its rapidly expanding market capitalization, presents both transformative opportunities and critical challenges. Chief among these is the urgent need for a new, unified paradigm for trustworthy evaluation, as current benchmarks increasingly reveal critical vulnerabilities. Issues like data contamination and selective reporting by model developers fuel hype, while inadequate data quality control can lead to biased evaluations that, even if unintentionally, may favor specific approaches. As a flood of participants enters the AI space, this Wild West of assessment makes distinguishing genuine progress from exaggerated claims exceptionally difficult. Such ambiguity blurs scientific signals and erodes public confidence, much as unchecked claims would destabilize financial markets reliant on credible oversight from agencies like Moody's.In high-stakes human examinations (e.g., SAT, GRE), substantial effort is devoted to ensuring fairness and credibility; why settle for less in evaluating AI, especially given its profound societal impact? This position paper argues that a laissez-faire approach is untenable. For true and sustainable AI advancement, we call for a paradigm shift to a unified, live, and quality-controlled benchmarking framework--robust by construction rather than reliant on courtesy or goodwill.


Relaxing partition admissibility in Cluster-DAGs: a causal calculus with arbitrary variable clustering

Neural Information Processing Systems

Cluster DAGs (C-DAGs) provide an abstraction of causal graphs in which nodes represent clusters of variables, and edges encode both cluster-level causal relationships and dependencies arisen from unobserved confounding. C-DAGs define an equivalence class of acyclic causal graphs that agree on cluster-level relationships, enabling causal reasoning at a higher level of abstraction. However, when the chosen clustering induces cycles in the resulting C-DAG, the partition is deemed inadmissible under conventional C-DAG semantics. In this work, we extend the C-DAG framework to support arbitrary variable clusterings by relaxing the partition admissibility constraint, thereby allowing cyclic C-DAG representations. We extend the notions of d-separation and causal calculus to this setting, significantly broadening the scope of causal reasoning across clusters and enabling the application of C-DAGs in previously intractable scenarios. Our calculus is both sound and atomically complete with respect to the do-calculus: all valid interventional queries at the cluster level can be derived using our rules, each corresponding to a primitive do-calculus step.


Flat Channels to Infinity in Neural Loss Landscapes

Neural Information Processing Systems

The loss landscapes of neural networks contain minima and saddle points that may be connected in flat regions or appear in isolation. We identify and characterize a special structure in the loss landscape: channels along which the loss decreases extremely slowly, while the output weights of at least two neurons, $a_i$ and $a_j$, diverge to $\pm$infinity, and their input weight vectors, $\mathbf{w_i}$ and $\mathbf{w_j}$, become equal to each other.


Provable Ordering and Continuity in Vision-Language Pretraining for Generalizable Embodied Agents

Neural Information Processing Systems

Pre-training vision-language representations on human action videos has emerged as a promising approach to reduce reliance on large-scale expert demonstrations for training embodied agents. However, prior methods often employ time contrastive learning based on goal-reaching heuristics, progressively aligning language instructions from the initial to the final frame. This overemphasis on future frames can result in erroneous vision-language associations, as actions may terminate early or include irrelevant moments in the end. To address this issue, we propose Action Temporal Coherence Learning (AcTOL) to learn ordered and continuous vision-language representations without rigid goal-based constraint. AcTOL treats a video as a continuous trajectory where it (1) contrasts semantic differences between frames to reflect their natural ordering, and (2) imposes a local Brownian bridge constraint to ensure smooth transitions across intermediate frames. Extensive imitation learning experiments on both simulated and real robots show that the pretrained features significantly enhance downstream manipulation tasks with high robustness to different linguistic styles of instructions, offering a viable pathway toward generalized embodied agents. Our project page is at https://actol-pretrain.github.io/.


Shift Before You Learn: Enabling Low-Rank Representations in Reinforcement Learning

Neural Information Processing Systems

Low-rank structure is a common implicit assumption in many modern reinforcement learning (RL) algorithms. For instance, reward-free and goal-conditioned RL methods often presume that the successor measure admits a low-rank representation. In this work, we challenge this assumption by first remarking that the successor measure itself is not approximately low-rank. Instead, we demonstrate that a low-rank structure naturally emerges in the shifted successor measure, which captures the system dynamics after bypassing a few initial transitions. We provide finite-sample performance guarantees for the entry-wise estimation of a low-rank approximation of the shifted successor measure from sampled entries.


GeForce Now's best tier just got a 70 price cut, but the clock is ticking

PCWorld

Nvidia GeForce Now is offering significant discounts on yearly subscriptions, with the Ultimate tier reduced to $130 annually, saving $70. PCWorld highlights this limited-time promotion runs until July 8th, making cloud gaming more accessible for budget-conscious users. The service enables streaming PC games from existing libraries on various devices without requiring powerful hardware. Nvidia's GeForce Now streaming service is a great way to make use of a big Steam library without needing a beefy gaming PC. That's becoming a much more appealing option, as prices for RAM and storage become untenable ( thanks, in no small part, to Nvidia). If you're thinking about signing up, Nvidia is offering up to $70 off a yearly subscription, but only for the next month or so. The "Summer Sale" brings the price of the Ultimate tier down to $130 for a year, and the Performance tier down to $65.


Gaussian Regression-Driven Tensorized Incomplete Multi-View Clustering with Dual Manifold Regularization

Neural Information Processing Systems

Tensorized Incomplete Multi-View Clustering (TIMVC) algorithms have attracted growing attention for their ability to capture high-order correlations across multiple views. However, most existing TIMVC methods rely on simplistic noise assumptions using specific norms (e.g., $\ell_1$ or $\ell_{2,1}$), which fail to reflect the complex noise patterns encountered in real-world scenarios. Moreover, they primarily focus on modeling the global Euclidean structure of the tensor representation, while overlooking the preservation of local manifold structures. To address these limitations, we propose a novel approach, GaUssian regressIon-driven TIMVC with dual mAnifold Regularization (GUITAR). Specifically, we employ a Gaussian regression model to characterize complex noise distributions in a more realistic and flexible manner. Meanwhile, a dual manifold regularization is introduced in tensor representation learning, simultaneously modeling manifold information at both the view-specific and cross-view consensus levels, thereby promoting intra-view and inter-view consistency in the tensor representation. Furthermore, to better capture the intrinsic low-rank structure, we propose the high-preservation $\ell_{\delta}$-norm tensor rank constraint, which applies differentiated penalties to the singular values, thereby enhancing the robustness of the tensor representation. In addition, an efficient optimization algorithm is developed to solve the resulting non-convex problem with provable convergence. Extensive experiments on six datasets demonstrate that our method outperforms SOTA approaches.