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 Deep Learning


Prediction-Powered Causal Inferences

Neural Information Processing Systems

Yet, modern machine learning pipelines offer a promising solution--provided their predictions yield correct conclusions. We focus on Prediction-Powered Causal Inferences (PPCI), i.e., estimating the treatment effect in an unlabeled target experiment, relying on training data with the same outcome annotated but potentially different treatment or effect modifiers.


On the Effect of Negative Gradient in Group Relative Deep Reinforcement Optimization

Neural Information Processing Systems

Reinforcement learning (RL) has become popular in enhancing the reasoning capabilities of large language models (LLMs), with Group Relative Policy Optimization (GRPO) emerging as a widely used algorithm in recent systems. Despite GRPO's widespread adoption, we identify a previously unrecognized phenomenon we term Lazy Likelihood Displacement (LLD), wherein the likelihood of correct responses marginally increases or even decreases during training. This behavior mirrors a recently discovered misalignment issue in Direct Preference Optimization (DPO), attributed to the influence of negative gradients. We provide a theoretical analysis of GRPO's learning dynamic, identifying the source of LLD as the naive penalization of all tokens in incorrect responses with the same strength. To address this, we develop a method called NTHR, which downweights penalties on tokens contributing to the LLD. Unlike prior DPO-based approaches, NTHR takes advantage of GRPO's group-based structure, using correct responses as anchors to identify influential tokens. Experiments on math reasoning benchmarks demonstrate that NTHR effectively mitigates LLD, yielding consistent performance gains across models ranging from 0.5B to 3B parameters.


HoloLLM: Multisensory Foundation Model for Language-Grounded Human Sensing and Reasoning

Neural Information Processing Systems

Embodied agents operating in smart homes must understand human behavior through diverse sensory inputs and communicate via natural language. While Vision-Language Models (VLMs) have enabled impressive language-grounded perception, their reliance on visual data limits robustness in real-world scenarios with occlusions, poor lighting, or privacy constraints. In this paper, we introduce HoloLLM, a Multimodal Large Language Model (MLLM) that integrates uncommon but powerful sensing modalities, such as LiDAR, infrared, mmWave radar, and WiFi, to enable seamless human perception and reasoning across heterogeneous environments. We address two key challenges: (1) the scarcity of aligned modalitytext data for rare sensors, and (2) the heterogeneity of their physical signal representations. To overcome these, we design a Universal Modality-Injection Projector (UMIP) that enhances pre-aligned modality embeddings with fine-grained, textaligned features from tailored encoders via coarse-to-fine cross-attention without introducing significant alignment overhead. We further introduce a human-VLM collaborative data curation pipeline to generate paired textual annotations for sensing datasets. Extensive experiments on two newly constructed benchmarks show that HoloLLM significantly outperforms existing MLLMs, improving languagegrounded human sensing accuracy by up to 30%. This work establishes a new foundation for real-world, language-informed multisensory embodied intelligence.


NeuroGenPoisoning: Neuron-Guided Attacks on Retrieval-Augmented Generation of LLM via Genetic Optimization of External Knowledge

Neural Information Processing Systems

Retrieval-Augmented Generation (RAG) empowers Large Language Models (LLMs) to dynamically integrate external knowledge during inference, improving their factual accuracy and adaptability. However, adversaries can inject poisoned external knowledge to override the model's internal memory. While existing attacks iteratively manipulate retrieval content or prompt structure of RAG, they largely ignore the model's internal representation dynamics and neuron-level sensitivities. The underlying mechanism of RAG poisoning has not been fully studied and the effect of knowledge conflict with strong parametric knowledge in RAG is not considered. In this work, we propose NeuroGenPoisoning, a novel attack framework that generates adversarial external knowledge in RAG guided by LLM internal neuron attribution and genetic optimization.


APlug-and-Play Query Synthesis Active Learning Framework for Neural PDESolvers

Neural Information Processing Systems

In recent developments in scientific machine learning (SciML), neural surrogate solvers for partial differential equations (PDEs) have become powerful tools for accelerating scientific computation for various science and engineering applications. However, training neural PDE solvers often demands a large amount of high-fidelity PDE simulation data, which are expensive to generate. Active learning (AL) offers a promising solution by adaptively selecting training data from the PDE settings-including parameters, initial and boundary conditions-that are expected to be most informative to help reduce this data burden. In this work, we introduce PaPQS, a Plug-and-Play Query Synthesis AL framework that synthesizes informative PDE settings directly in the continuous design space.


Best-of-NJailbreaking

Neural Information Processing Systems

We introduce Best-of-N (BoN) Jailbreaking, a simple black-box algorithm that jailbreaks frontier AI systems across modalities. BoNJailbreaking works by repeatedly sampling variations of a prompt with a combination of augmentations--such as random shuffling or capitalization for textual prompts--until a harmful response is elicited. We find that BoNJailbreaking achieves high attack success rates (ASRs) on closed-source language models, such as 89% on GPT-4o and 78% on Claude 3.5 Sonnet when sampling 10,000 augmented prompts. Further, it is similarly effective at circumventing state-of-the-art open-source defenses like circuit breakers and reasoning models like o1. BoNalso seamlessly extends to other modalities: it jailbreaks vision language models (VLMs) such as GPT-4o and audio language models (ALMs) like Gemini 1.5 Pro, using modality-specific augmentations. BoNreliably improves when we sample more augmented prompts. Across all modalities, ASR, as a function of the number of samples (N), empirically follows power-law-like behavior for many orders of magnitude. BoNJailbreaking can also be composed with other black-box algorithms for even more effective attacks--combining BoNwith an optimized prefix attack achieves up to a 35% increase in ASR. Overall, our work indicates that, despite their capability, language models are sensitive to seemingly innocuous changes to inputs, which attackers can exploit across modalities.



Activation-Informed Merging of Large Language Models

Neural Information Processing Systems

Model merging, a method that combines the parameters and embeddings of multiple fine-tuned large language models (LLMs), offers a promising approach to enhance model performance across various tasks while maintaining computational efficiency. This paper introduces Activation-Informed Merging (AIM), a technique that integrates the information from the activation space of LLMs into the merging process to improve performance and robustness. AIM is designed as a flexible, complementary solution that is applicable to any existing merging method. It aims to preserve critical weights from the base model, drawing on principles from continual learning (CL) and model compression. Utilizing a task-agnostic calibration set, AIM selectively prioritizes essential weights during merging. We empirically demonstrate that AIM significantly enhances the performance of merged models across multiple benchmarks. Our findings suggest that considering the activationspace information can provide substantial advancements in the model merging strategies for LLMs with up to 40% increase in benchmark performance.


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.


Learning long range dependencies through time reversal symmetry breaking

Neural Information Processing Systems

Deep State Space Models (SSMs) reignite physics-grounded compute paradigms, as RNNs could natively be embodied into dynamical systems. This calls for dedicated learning algorithms obeying to core physical principles, with efficient techniques to simulate these systems and guide their design. We propose Recurrent Hamiltonian Echo Learning (RHEL), an algorithm which provably computes loss gradients as finite differences of physical trajectories of non-dissipative, Hamiltonian systems. In ML terms, RHEL only requires three "forward passes" irrespective of model size, without explicit Jacobian computation, nor incurring any variance in the gradient estimation. Motivated by the potential to implement our algorithm in non-digital physical systems, we first introduce RHEL in continuous time and demonstrate its formal equivalence with the continuous adjoint state method.