NeurIPS 2026 Papers

Conference on Neural Information Processing Systems

Decision breakdown

6,437papers

Counted from the official paper list; may differ slightly from the number the conference announced.

  • Oral
    991.5%
  • Spotlight
    2403.7%
  • Poster
    6,09894.7%

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AMGenC: Generating Charge Balanced Amorphous Materials

Yan Lin, Jilin Hu, N M Anoop Krishnan, Morten Smedskjaer

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Amorphous (disordered) materials require simulation cells with at least hundreds to thousands of atoms to accurately capture their diverse local atomic environments, compared to crystalline materials that can be described by unit cells containing a few to hundreds of atoms. To advance the design of amorphous materials with desired properties and facilitate the exploration of their vast design space, generative inverse design has emerged as a promising approach. It aims to directly output materials with properties closely aligned with the desired ones using probabilistic generative models conditioned on desired properties, which can be more resource efficient than the traditional trial-and-error approach. However, due to the inherent stochasticity of probabilistic generative models, when element assignments are unconstrained, a large portion of generated materials may be charge unbalanced, and no existing methods can effectively mitigate this limitation. In this work, we propose AMGenC, a new generative inverse design method for amorphous materials that can guarantee the generation of charge balanced samples, with minimal additional computational overhead and without sacrificing inverse design accuracy. AMGenC achieves this through an element noise that gives the generation process a starting point centered around charge balance, and the combination of a per-step soft projection and a final discrete projection for steering the elements toward exact charge balance throughout the generation. We perform extensive experiments on two amorphous materials datasets. Experimental results provide evidence that AMGenC achieves its design goal.

Poster
AI-Assisted Classification under Correlation Neglect and Trust

Saurabh Amin, Amine Bennouna, Daniel Huttenlocher, Dingwen Kong, Liang Lyu, Asuman Ozdaglar

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When does an AI assistant improve human decision-making, and when does it hurt? We consider the setting in which a human worker makes a binary decision by observing her own signal and receiving a binary or probabilistic recommendation from an AI. We develop a behavioral model which considers both her belief regarding the overlap of her signal with the AI as well as the trust she has in the AI when considering its recommendation. The model yields a phase diagram in AI capability and signal overlap, partitioning the parameter space into complementarity, impairment, and automation regions. A worker who neglects signal overlap (correlation neglect) can experience performance loss when incorporating AI into her decision and is eventually dominated by AI alone as AI capability grows, with the complementarity range narrowing as overlap rises. Trust calibration shifts region boundaries: undertrust shrinks the impairment region but expands automation, while overtrust expands impairment but extends complementarity to be preferred at higher AI capability levels. Applying the framework to ChatBench (643 workers, GPT-4o and Llama-3.1-8b), AI assistance raises accuracy by 21 percentage points, but workers undertrust the AI by roughly a factor of four. The model yields design insights linking AI deployment choices, worker behavioral parameters, and outcome quality.

Poster
ABC: Any-Subset Autoregression via Non-Markovian Diffusion Bridges in Continuous Time and Space

Gabe Guo, Thanawat Sornwanee, Lutong Hao, Elon Litman, Stefano Ermon, Jose Blanchet

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Generative modeling continuous-time, continuous-space stochastic processes (e.g., videos, weather forecasts) conditioned on partial observations (e.g., first and last frames) is a fundamental challenge. Existing approaches, (e.g., diffusion models), suffer from key limitations: (1) noise-to-data evolution fails to capture structural similarity between states close in physical time and has unstable integration in low-step regimes; (2) random noise injected is insensitive to the physical process's time elapsed, resulting in incorrect dynamics; (3) they overlook conditioning on arbitrary subsets of states (e.g., irregularly sampled timesteps, future observations). We propose ABC: Any-Subset Autoregressive Models via Non-Markovian Diffusion Bridges in Continuous Time and Space. Crucially, we model the process with one continual SDE whose time variable and intermediate states track the real time and process states. This has provable advantages: (1) the starting point for generating future states is the already-close previous state, rather than uninformative noise; (2) random noise injection scales with physical time elapsed, encouraging physically plausible dynamics with similar time-adjacent states. We derive SDE dynamics via changes-of-measure on path space, yielding another advantage: (3) path-dependent conditioning on arbitrary subsets of the state history and/or future. To learn these dynamics, we derive a path- and time-dependent extension of denoising score matching. Our experiments show ABC's superiority to competing methods on multiple domains, including video generation and weather forecasting.

Poster
A simple model of co-emergence of grid and place fields

Zhaoze Wang, Genela Morris, Dori Derdikman, Pratik Chaudhari, Vijay Balasubramanian

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Grid cells in the medial entorhinal cortex and place cells in the hippocampus together support spatial navigation. The two regions are reciprocally connected, and there is a chicken-and-egg problem for how both arise and reinforce each other during development. Current computational accounts either derive one type from the other or use network dynamics to model the emergence of one type in isolation. We introduce a unified recurrent network model that instantiates Dale's Law (every neuron is either excitatory or inhibitory), and is trained to predict the next sensory observation from masked previous sensory observations and egocentric motion. To our knowledge, this is the first single-objective model in which grid and place cells co-emerge without supervision of either type, or reliance on pre-existing spatial-cell representations. The two kinds of spatial codes coexist across 1,000 different training configurations, with their balance set by the amount of sensory noise and masking. Without retraining, the network qualitatively reproduces experimentally observed grid fragmentation in hairpin mazes, grid merging after wall removal, lattice alignment across connected rooms, locally ordered 3D fields observed in freely flying bats, as well as the developmental order in which place cells precede grid cells. We interpret these results in terms of two complementary encoding pressures within a single sensory-prediction objective: (1) correcting errors or reconstructing missing components of sensory observations, and (2) prediction of the next sensory state during navigation. Our results suggest a circuit-level account of the co-emergence of grid and place cells, and experimentally testable predictions for the two kinds of spatial codes.

Poster
A Unifying Perspective on Language Model Interpretability

Enyan Zhang, R. Thomas McCoy

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A wide range of methods have been proposed for interpreting language models, delivering important insights into their inner workings. However, different methods and their resulting insights stand in relative isolation: what could the underlying structure of language models be, such that they give rise to all our interpretations? In this work, we propose using Tensor Product Representations (TPRs; Smolensky 1990) as a unifying hypothesis. TPRs give a concrete proposal for how compositional structure can be represented in vector space. We show, both mathematically and empirically, that TPRs can unify several prior interpretability methods: additive analogies, linear probing, sparse autoencoders, and activation patching. Mathematically, we show that these methods can all be derived from TPRs. Empirically, we apply the derivations to a range of different models — from small toy models to LLMs — to construct instances of each of the above interpretability methods; these constructed variants perform comparably to their standard variants. We view this work as a step toward what interpretability will ideally provide: a unified account of the nature of neural networks, corroborated not just by individual observations but also by an explanation of the connections between them.

Poster
A Mean-Field Framework for Inference-Time Distributional Control of Diffusion Models

Samuel Howard, Nikolas Nüsken

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Diffusion models are increasingly used as controllable samplers, whose generations can be steered at inference time according to a chosen reward function. While such rewards are typically defined on individual samples, for many applications it is desirable to steer according to distribution-level rewards, for example to calibrate with population-level information or to encourage diversity. In both cases, simply incorporating the reward gradient into the dynamics, while often effective, comes with few theoretical guarantees on the sampled distribution. For pointwise rewards, recent work has therefore sought to develop a principled framework for targeting a prescribed tilted distribution using particle reweighting. However, an analogous theoretically-grounded approach for distributional rewards is currently lacking. In this work, we formulate inference-time distributional control as targeting a tilted measure under a mean-field framework, and derive a weighted interacting particle scheme to target it in a principled manner. Our framework recovers pointwise-reward steering as a special case, while providing a theoretical foundation for existing batch-level steering methods. Empirically, we verify that the procedure correctly targets the prescribed distribution in tractable low-dimensional settings, and investigate its behaviour in higher-dimensional protein conformation tasks.

Poster
A Locally Tokenized Generative Model for Robust Time-Series Watermarking

Dongbin Kim, Geonwoo Shin, Yujin Choi, Soyeon Park, Jaewook Lee

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Watermarking is a central tool for provenance in generative models, yet its application to multivariate time series remains hindered by reliability failures under post-editing attacks. We show that existing detectors, which rely on globally coupled re-encoding, suffer from bidirectional drift of the null distribution: post-editing attacks can shift the detection z-score of non-watermarked samples in either direction, invalidating clean-calibrated thresholds. We argue that this instability is a property of the re-encoding, and that reliable detection requires each recovered unit to depend only on a bounded temporal neighborhood. Guided by this principle, we propose L-VQVAE, a generative model in which each discrete token is produced from a short contiguous window, and LVQMark, a watermarking method over this token space that combines logit-bias injection with robust re-encoding for attack-time detection. Experiments on four benchmarks spanning finance, energy, and neuroimaging show that our approach preserves generation quality while stabilizing both detection power and false-positive behavior under post-editing attacks.

Poster
A Critical $\beta$-Scale for Posterior Collapse in Dirichlet $\beta$-VAEs

Delphine Doutsas, Bruno Figliuzzi

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Posterior collapse is a common failure mode in variational autoencoders, but existing theory has mostly focused on Gaussian latent variables. Dirichlet VAEs are comparatively less understood, despite their use in settings where latent variables represent proportions, abundances, memberships, or convex mixture weights. We derive a closed-form local stability threshold $\beta_c$ for collapse in symmetric Dirichlet $\beta$-VAEs with linear Gaussian decoders. This threshold shows that collapse in those models depends not only on the data spectrum, but also on the simplex dimension and prior concentration through a trigamma curvature factor induced by the Dirichlet KL. Although $\beta_c$ is derived from a local analysis, we find that it accurately tracks the empirical onset of collapse beyond the local regime. We show its practical relevance in two real-world linear-mixture settings: hyperspectral unmixing and convex archetypal analysis. Across experiments, $\beta/\beta_c$ consistently organizes collapse-related behavior, providing an interpretable coordinate and a practical way to narrow the search over the $\beta$ hyperparameter before training. Taken together, these empirical findings suggest that $\beta_c$ can serve, beyond its local derivation, as a practical reference point for anticipating collapse and guiding $\beta$ selection in Dirichlet $\beta$-VAEs.

Poster
$\mathcal{P}$Torch: Narrowing the Gap Between Projection and Gradient-Based Learning

Jeff Cyuzuzo Jambé, Jan Quan, Panagiotis Patrinos

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Projection-based optimization offers a gradient-free alternative to conventional gradient-based methods, but existing frameworks suffer from high computational costs and poor scaling with depth. We introduce $\mathcal{P}$Torch, a projection-based framework that builds directly on top of PyTorch's autograd engine, eliminating the overhead of prior approaches. We further improve performance through nonlinear relaxation and memory-efficient projections. Together, these contributions make the algorithm competitive with gradient-based methods for shallow MLPs on MNIST and CIFAR-10. Finally, we prove a vanishing target theorem showing that the layer-wise learning signal decays with increased depth, serving as an analogue of the vanishing gradients problem for projection-based methods.

Poster