ICLR 2025 论文列表

Learning informative representations of phylogenetic tree structures is essential for analyzing evolutionary relationships. Classical distance-based methods have been widely used to project phylogenetic trees into Euclidean space, but they are often sensitive to the choice of distance metric and may lack sufficient resolution. In this paper, we introduce *phylogenetic variational autoencoders* (PhyloVAEs), an unsupervised learning framework designed for representation learning and generative modeling of tree topologies. Leveraging an efficient encoding mechanism inspired by autoregressive tree topology generation, we develop a deep latent-variable generative model that facilitates fast, parallelized topology generation. PhyloVAE combines this generative model with a collaborative inference model based on learnable topological features, allowing for high-resolution representations of phylogenetic tree samples. Extensive experiments demonstrate PhyloVAE's robust representation learning capabilities and fast generation of phylogenetic tree topologies.

Artificial neural networks have been shown to be state-of-the-art machine learning models in a wide variety of applications, including natural language processing and image recognition. However, building a performant neural network is a laborious task and requires substantial computing power. Neural Architecture Search (NAS) addresses this issue by an automatic selection of the optimal network from a set of potential candidates. While many NAS methods still require training of (some) neural networks, zero-cost proxies promise to identify the optimal network without training. In this work, we propose the zero-cost proxy Network Expressivity by Activation Rank (NEAR). It is based on the effective rank of the pre- and post-activation matrix, i.e., the values of a neural network layer before and after applying its activation function. We demonstrate the cutting-edge correlation between this network score and the model accuracy on NAS-Bench-101 and NATS-Bench-SSS/TSS. In addition, we present a simple approach to estimate the optimal layer sizes in multi-layer perceptrons. Furthermore, we show that this score can be utilized to select hyperparameters such as the activation function and the neural network weight initialization scheme.

Controllability plays a crucial role in video generation, as it allows users to create and edit content more precisely. Existing models, however, lack control of camera pose that serves as a cinematic language to express deeper narrative nuances. To alleviate this issue, we introduce \method, enabling accurate camera pose control for video diffusion models. Our approach explores effective camera trajectory parameterization along with a plug-and-play camera pose control module that is trained on top of a video diffusion model, leaving other modules of the base model untouched. Moreover, a comprehensive study on the effect of various training datasets is conducted, suggesting that videos with diverse camera distributions and similar appearance to the base model indeed enhance controllability and generalization. Experimental results demonstrate the effectiveness of \method in achieving precise camera control with different video generation models, marking a step forward in the pursuit of dynamic and customized video storytelling from textual and camera pose inputs.

Recently, there is a growing interest in creating computer-aided design (CAD) models based on user intent, known as controllable CAD generation. Existing work offers limited controllability and needs separate models for different types of control, reducing efficiency and practicality. To achieve controllable generation across all CAD construction hierarchies, such as sketch-extrusion, extrusion, sketch, face, loop and curve, we propose FlexCAD, a unified model by fine-tuning large language models (LLMs). First, to enhance comprehension by LLMs, we represent a CAD model as a structured text by abstracting each hierarchy as a sequence of text tokens. Second, to address various controllable generation tasks in a unified model, we introduce a hierarchy-aware masking strategy. Specifically, during training, we mask a hierarchy-aware field in the CAD text with a mask token. This field, composed of a sequence of tokens, can be set flexibly to represent various hierarchies. Subsequently, we ask LLMs to predict this masked field. During inference, the user intent is converted into a CAD text with a mask token replacing the part the user wants to modify, which is then fed into FlexCAD to generate new CAD models. Comprehensive experiments on public dataset demonstrate the effectiveness of FlexCAD in both generation quality and controllability.

We explore a class of adversarial attacks targeting the activations of language models to derive upper-bound scaling laws on their attack susceptibility. By manipulating a relatively small subset of model activations, $a$, we demonstrate the ability to control the exact prediction of a significant number (in some cases up to 1000) of subsequent tokens $t$. We empirically verify a scaling law where the maximum number of target tokens predicted, $t_\mathrm{max}$, depends linearly on the number of tokens $a$ whose activations the attacker controls as $t_\mathrm{max} = \kappa a$. We find that the number of bits the attacker controls on the input to exert a single bit of control on the output (a property we call \textit{attack resistance $\chi$}) is remarkably stable between $\approx 16$ and $\approx 25$ over orders of magnitude of model sizes and between model families. Compared to attacks directly on input tokens, attacks on activations are predictably much stronger, however, we identify a surprising regularity where one bit of input steered either via activations or via tokens is able to exert a surprisingly similar amount of control over the model predictions. This gives support for the hypothesis that adversarial attacks are a consequence of dimensionality mismatch between the input and output spaces. A practical implication of the ease of attacking language model activations instead of tokens is for multi-modal and selected retrieval models. By using language models as a controllable test-bed to study adversarial attacks, we explored input-output dimension regimes that are inaccessible in computer vision and greatly extended the empirical support for the dimensionality theory of adversarial attacks.

In this paper, we propose a new decoding method called Permute-and-Flip (PF) decoder. It enjoys stability properties similar to the standard sampling decoder, but is provably up to 2x better in its quality-stability tradeoff than sampling and never worse than any other decoder. We also design a cryptographic watermarking scheme analogous to Aaronson (2023)'s Gumbel watermark, but naturally tailored for PF decoder. The watermarking scheme does not change the distribution to sample, while allowing arbitrarily low false positive rate and high recall whenever the generated text has high entropy. Our experiments show that the PF decoder (and its watermarked counterpart) significantly outperform(s) naive sampling (and its Gumbel watermarked counterpart) in terms of perplexity, while retaining the same stability (and detectability), hence making it a promising new approach for LLM decoding. The code is available at https://github.com/XuandongZhao/pf-decoding

Regularizing neural networks is important for anticipating model behavior in regions of the data space that are not well represented. In this work, we propose a regularization technique for enforcing a level of smoothness in the mapping between the input space and the loss. We specify the level of regularity by requiring that the loss of the network satisfies an elliptic operator over the data domain. To do this, we modify the usual empirical risk minimization objective such that we instead minimize a new objective that satisfies an elliptic operator over points within the domain. This allows us to use existing theory on elliptic operators to anticipate the behavior of the error for points outside the training set. We propose a tractable computational method that approximates the behavior of the elliptic operator while being computationally efficient. Finally, we analyze the properties of the proposed regularization to understand the performance on common problems of distribution shift and group imbalance. Numerical experiments empirically confirm the promise of the proposed regularization technique.

Recent works have increasingly focused on learning decentralized policies for agents as a solution to the scalability challenges in Multi-Agent Reinforcement Learning (MARL), where agents typically share the parameters of a policy network to make action decisions. However, this parameter sharing can impede efficient exploration, as it may lead to similar behaviors among agents. Different from previous mutual information-based methods that promote multi-agent diversity, we introduce a novel multi-agent exploration method called Trajectory Entropy Exploration (TEE). Our method employs a particle-based entropy estimator to maximize the entropy of different agents' trajectories in a contrastive trajectory representation space, resulting in diverse trajectories and efficient exploration. This entropy estimator avoids challenging density modeling and scales effectively in high-dimensional multi-agent settings. We integrate our method with MARL algorithms by deploying an intrinsic reward for each agent to encourage entropy maximization. To validate the effectiveness of our method, we test our method in challenging multi-agent tasks from several MARL benchmarks. The results demonstrate that our method consistently outperforms existing state-of-the-art methods.

Several medical Multimodal Large Languange Models (MLLMs) have been developed to address tasks involving visual images with textual instructions across various medical modalities, achieving impressive results. Most current medical generalist models are region-agnostic, treating the entire image as a holistic representation. However, they struggle to identify which specific regions they are focusing on when generating a sentence. To mimic the behavior of doctors, who typically begin by reviewing the entire image before concentrating on specific regions for a thorough evaluation, we aim to enhance the capability of medical MLLMs in understanding anatomical regions within entire medical scans. To achieve it, we first formulate \textbf{Region-Centric tasks} and construct a \textbf{large-scale dataset, MedRegInstruct,} to incorporate regional information into training. Combining our collected dataset with other medical multimodal corpora for training, we propose a \textbf{Region-Aware medical MLLM, MedRegA}, which is the first bilingual generalist medical AI system to simultaneously handle image-level and region-level medical vision-language tasks across a broad range of modalities. Our MedRegA not only enables three region-centric tasks, but also achieves the best performance for visual question answering, report generation and medical image classification over 8 modalities, showcasing significant versatility. Experiments demonstrate that our model can not only accomplish powerful performance across various medical vision-language tasks in bilingual settings, but also recognize and detect structures in multimodal medical scans, boosting the interpretability and user interactivity of medical MLLMs. The codes and model will be made publicly available.

We introduce Concept Bottleneck Protein Language Models (CB-pLM), a generative masked language model with a layer where each neuron corresponds to an interpretable concept. Our architecture offers three key benefits: i) Control: We can intervene on concept values to precisely control the properties of generated proteins, achieving a 3$\times$ larger change in desired concept values compared to baselines. ii) Interpretability: A linear mapping between concept values and predicted tokens allows transparent analysis of the model's decision-making process. iii) Debugging: This transparency facilitates easy debugging of trained models. Our models achieve pre-training perplexity and downstream task performance comparable to traditional masked protein language models, demonstrating that interpretability does not compromise performance. While adaptable to any language model, we focus on masked protein language models due to their importance in drug discovery and the ability to validate our model's capabilities through real-world experiments and expert knowledge. We scale our CB-pLM from 24 million to 3 billion parameters, making them the largest Concept Bottleneck Models trained and the first capable of generative language modeling.

Accurate Subseasonal-to-Seasonal (S2S) climate forecasting is pivotal for decision-making including agriculture planning and disaster preparedness but is known to be challenging due to its chaotic nature. Although recent data-driven models have shown promising results, their performance is limited by inadequate consideration of geometric inductive biases. Usually, they treat the spherical weather data as planar images, resulting in an inaccurate representation of locations and spatial relations. In this work, we propose the geometric-inspired Circular Transformer (CirT) to model the cyclic characteristic of the graticule, consisting of two key designs: (1) Decomposing the weather data by latitude into circular patches that serve as input tokens to the Transformer; (2) Leveraging Fourier transform in self-attention to capture the global information and model the spatial periodicity. Extensive experiments on the Earth Reanalysis 5 (ERA5) reanalysis dataset demonstrate our model yields a significant improvement over the advanced data-driven models, including PanguWeather and GraphCast, as well as skillful ECMWF systems. Additionally, we empirically show the effectiveness of our model designs and high-quality prediction over spatial and temporal dimensions.

Generative models aim to simulate realistic effects of various actions across different contexts, from text generation to visual effects. Despite significant efforts to build real-world simulators, the application of generative models to virtual worlds, like financial markets, remains under-explored. In financial markets, generative models can simulate complex market effects of participants with various behaviors, enabling interaction under different market conditions, and training strategies without financial risk. This simulation relies on the finest structured data in financial market like orders thus building the finest realistic simulation. We propose Large Market Model (LMM), an order-level generative foundation model, for financial market simulation, akin to language modeling in the digital world. Our financial Market Simulation engine (MarS), powered by LMM, addresses the domain-specific need for realistic, interactive and controllable order generation. Key observations include LMM's strong scalability across data size and model complexity, and MarS's robust and practicable realism in controlled generation with market impact. We showcase MarS as a forecast tool, detection system, analysis platform, and agent training environment, thus demonstrating MarS's ``paradigm shift'' potential for a variety of financial applications. We release the code of MarS at https://github.com/microsoft/MarS/.

In interactive imitation learning (IL), uncertainty quantification offers a way for the learner (i.e. robot) to contend with distribution shifts encountered during deployment by actively seeking additional feedback from an expert (i.e. human) online. Prior works use mechanisms like ensemble disagreement or Monte Carlo dropout to quantify when black-box IL policies are uncertain; however, these approaches can lead to overconfident estimates when faced with deployment-time distribution shifts. Instead, we contend that we need uncertainty quantification algorithms that can leverage the expert human feedback received during deployment time to adapt the robot's uncertainty online. To tackle this, we draw upon online conformal prediction, a distribution-free method for constructing prediction intervals online given a stream of ground-truth labels. Human labels, however, are intermittent in the interactive IL setting. Thus, from the conformal prediction side, we introduce a novel uncertainty quantification algorithm called intermittent quantile tracking (IQT) that leverages a probabilistic model of intermittent labels, maintains asymptotic coverage guarantees, and empirically achieves desired coverage levels. From the interactive IL side, we develop ConformalDAgger, a new approach wherein the robot uses prediction intervals calibrated by IQT as a reliable measure of deployment-time uncertainty to actively query for more expert feedback. We compare ConformalDAgger to prior uncertainty-aware DAgger methods in scenarios where the distribution shift is (and isn't) present because of changes in the expert's policy. We find that in simulated and hardware deployments on a 7DOF robotic manipulator, ConformalDAgger detects high uncertainty when the expert shifts and increases the number of interventions compared to baselines, allowing the robot to more quickly learn the new behavior.

Accurate 3D object detection in real-world environments requires a huge amount of annotated data with high quality. Acquiring such data is tedious and expensive, and often needs repeated effort when a new sensor is adopted or when the detector is deployed in a new environment. We investigate a new scenario to construct 3D object detectors: *learning from the predictions of a nearby unit that is equipped with an accurate detector.* For example, when a self-driving car enters a new area, it may learn from other traffic participants whose detectors have been optimized for that area. This setting is label-efficient, sensor-agnostic, and communication-efficient: nearby units only need to share the predictions with the ego agent (e.g., car). Naively using the received predictions as ground-truths to train the detector for the ego car, however, leads to inferior performance. We systematically study the problem and identify viewpoint mismatches and mislocalization (due to synchronization and GPS errors) as the main causes, which unavoidably result in false positives, false negatives, and inaccurate pseudo labels. We propose a distance-based curriculum, first learning from closer units with similar viewpoints and subsequently improving the quality of other units' predictions via self-training. We further demonstrate that an effective pseudo label refinement module can be trained with a handful of annotated data, largely reducing the data quantity necessary to train an object detector. We validate our approach on the recently released real-world collaborative driving dataset, using reference cars' predictions as pseudo labels for the ego car. Extensive experiments including several scenarios (e.g., different sensors, detectors, and domains) demonstrate the effectiveness of our approach toward label-efficient learning of 3D perception from other units' predictions.

The demand for efficient natural language processing (NLP) systems has led to the development of lightweight language models. Previous work in this area has primarily focused on manual design or training-based neural architecture search (NAS) methods. Recently, zero-shot NAS methods have been proposed for evaluating language models without the need for training. However, prevailing approaches to zero-shot NAS often face challenges such as biased evaluation metrics and computational inefficiencies. In this paper, we introduce weight-weighted PCA (W-PCA), a novel zero-shot NAS method specifically tailored for lightweight language models. Our approach utilizes two evaluation proxies: the parameter count and the number of principal components with cumulative contribution exceeding $\eta$ in the feed-forward neural (FFN) layer. Additionally, by eliminating the need for gradient computations, we optimize the evaluation time, thus enhancing the efficiency of designing and evaluating lightweight language models. We conduct a comparative analysis on the GLUE and SQuAD datasets to evaluate our approach. The results demonstrate that our method significantly reduces training time compared to one-shot NAS methods and achieves higher scores in the testing phase compared to previous state-of-the-art training-based methods. Furthermore, we perform ranking evaluations on a dataset sampled from the FlexiBERT search space. Our approach exhibits superior ranking correlation and further reduces solving time compared to other zero-shot NAS methods that require gradient computation.

Evaluating aligned large language models' (LLMs) ability to recognize and reject unsafe user requests is crucial for safe, policy-compliant deployments. Existing evaluation efforts, however, face three limitations that we address with **SORRY-Bench**, our proposed benchmark. **First**, existing methods often use coarse-grained taxonomies of unsafe topics, and are over-representing some fine-grained topics. For example, among the ten existing datasets that we evaluated, tests for refusals of self-harm instructions are over 3x less represented than tests for fraudulent activities. SORRY-Bench improves on this by using a fine-grained taxonomy of 44 potentially unsafe topics, and 440 class-balanced unsafe instructions, compiled through human-in-the-loop methods. **Second**, evaluations often overlook the linguistic formatting of prompts, like different languages, dialects, and more --- which are only implicitly considered in many evaluations. We supplement SORRY-bench with 20 diverse linguistic augmentations to systematically examine these effects. **Third**, existing evaluations rely on large LLMs (e.g., GPT-4) for evaluation, which can be computationally expensive. We investigate design choices for creating a fast, accurate automated safety evaluator. By collecting 7K+ human annotations and conducting a meta-evaluation of diverse LLM-as-a-judge designs, we show that fine-tuned 7B LLMs can achieve accuracy comparable to GPT-4 scale LLMs, with lower computational cost. Putting these together, we evaluate over 50 proprietary and open-weight LLMs on SORRY-Bench, analyzing their distinctive safety refusal behaviors. We hope our effort provides a building block for systematic evaluations of LLMs' safety refusal capabilities, in a balanced, granular, and efficient manner. Benchmark demo, data, code, and models are available through [https://sorry-bench.github.io](https://sorry-bench.github.io).

Imbalanced data distributions are prevalent in real-world scenarios, presenting significant challenges in both classification and regression tasks. This imbalance often causes deep learning models to overfit in regions with abundant data (manyshot regions) while underperforming in regions with sparse data (few-shot regions). Such characteristics limit the applicability of deep learning models across various domains, notably in healthcare, where rare cases often carry greater clinical significance. While recent studies have highlighted the benefits of incorporating distributional information in imbalanced classification tasks, similar strategies have been largely unexplored in imbalanced regression. To address this gap, we propose Dist Loss, a novel loss function that integrates distributional information into model training by jointly optimizing the distribution distance between model predictions and target labels, alongside sample-wise prediction errors. This dual-objective approach encourages the model to balance its predictions across different label regions, leading to significant improvements in accuracy in fewshot regions. We conduct extensive experiments across three datasets spanning computer vision and healthcare: IMDB-WIKI-DIR, AgeDB-DIR, and ECG-KDIR. The results demonstrate that Dist Loss effectively mitigates the impact of imbalanced data distributions, achieving state-of-the-art performance in few-shot regions. Furthermore, Dist Loss is easy to integrate and complements existing methods. To facilitate further research, we provide our implementation at https://github.com/Ngk03/DIR-Dist-Loss.

Investigating critical phenomena or phase transitions is of high interest in physics and chemistry, for which Monte Carlo (MC) simulations, a crucial tool for numerically analyzing macroscopic properties of given systems, are often hindered by an emerging divergence of correlation length---known as scale invariance at criticality (SIC) in the renormalization group theory. SIC causes the system to behave the same at any length scale, from which many existing sampling methods suffer: long-range correlations cause critical slowing down in Markov chain Monte Carlo (MCMC), and require intractably large receptive fields for generative samplers. In this paper, we propose a Renormalization-informed Generative Critical Sampler (RiGCS)---a novel sampler specialized for near-critical systems, where SIC is leveraged as an advantage rather than a nuisance. Specifically, RiGCS builds on MultiLevel Monte Carlo (MLMC) with Heat Bath (HB) algorithms, which perform ancestral sampling from low-resolution to high-resolution lattice configurations with site wise-independent conditional HB sampling. Although MLMC-HB is highly efficient under exact SIC, it suffers from a low acceptance rate under slight SIC violation. Notably, SIC violation always occurs in finite-size systems, and may induce long-range and higher-order interactions in the renormalized distributions, which are not considered by independent HB samplers. RiGCS enhances MLMC-HB by replacing a part of the conditional HB sampler with generative models that capture those residual interactions and improve the sampling efficiency. Our experiments show that the effective sample size of RiGCS is a few orders of magnitude higher than state-of-the-art generative model baselines in sampling configurations for $128 \times 128$ two-dimensional Ising systems. SIC also allows us to adopt a specialized sequential training protocol with model transfer, which significantly accelerates training.

Fine-tuned large language models (LLMs) often exhibit overconfidence, particularly when trained on small datasets, resulting in poor calibration and inaccurate uncertainty estimates. Evidential Deep Learning (EDL), an uncertainty-aware approach, enables uncertainty estimation in a single forward pass, making it a promising method for calibrating fine-tuned LLMs. However, despite its computational efficiency, EDL is prone to overfitting, as its training objective can result in overly concentrated probability distributions. To mitigate this, we propose regularizing EDL by incorporating an information bottleneck (IB). Our approach IB-EDL suppresses spurious information in the evidence generated by the model and encourages truly predictive information to influence both the predictions and uncertainty estimates. Extensive experiments across various fine-tuned LLMs and tasks demonstrate that IB-EDL outperforms both existing EDL and non-EDL approaches. By improving the trustworthiness of LLMs, IB-EDL facilitates their broader adoption in domains requiring high levels of confidence calibration.