ICLR 2025 论文列表

3D Gaussian Splatting (3DGS) has recently emerged as a promising 3D representation. Much research has been focused on reducing its storage requirements and memory footprint. However, the needs to compress and transmit the 3DGS representation to the remote side are overlooked. This new application calls for rate-distortion-optimized 3DGS compression. How to quantize and entropy encode sparse Gaussian primitives in the 3D space remains largely unexplored. Few early attempts resort to the hyperprior framework from learned image compression. But, they fail to utilize fully the inter and intra correlation inherent in Gaussian primitives. Built on ScaffoldGS, this work, termed CAT-3DGS, introduces a context-adaptive triplane approach to their rate-distortion-optimized coding. It features multi-scale triplanes, oriented according to the principal axes of Gaussian primitives in the 3D space, to capture their inter correlation (i.e. spatial correlation) for spatial autoregressive coding in the projected 2D planes. With these triplanes serving as the hyperprior, we further perform channel-wise autoregressive coding to leverage the intra correlation within each individual Gaussian primitive. Our CAT-3DGS incorporates a view frequency-aware masking mechanism. It actively skips from coding those Gaussian primitives that potentially have little impact on the rendering quality. When trained end-to-end to strike a good rate-distortion trade-off, our CAT-3DGS achieves the state-of-the-art compression performance on the commonly used real-world datasets.

Mathematical equations have been unreasonably effective in describing complex natural phenomena across various scientific disciplines. However, discovering such insightful equations from data presents significant challenges due to the necessity of navigating extremely large combinatorial hypothesis spaces. Current methods of equation discovery, commonly known as symbolic regression techniques, largely focus on extracting equations from data alone, often neglecting the domain-specific prior knowledge that scientists typically depend on. They also employ limited representations such as expression trees, constraining the search space and expressiveness of equations. To bridge this gap, we introduce LLM-SR, a novel approach that leverages the extensive scientific knowledge and robust code generation capabilities of Large Language Models (LLMs) to discover scientific equations from data. Specifically, LLM-SR treats equations as programs with mathematical operators and combines LLMs' scientific priors with evolutionary search over equation programs. The LLM iteratively proposes new equation skeleton hypotheses, drawing from its domain knowledge, which are then optimized against data to estimate parameters. We evaluate LLM-SR on four benchmark problems across diverse scientific domains (e.g., physics, biology), which we carefully designed to simulate the discovery process and prevent LLM recitation. Our results demonstrate that LLM-SR discovers physically accurate equations that significantly outperform state-of-the-art symbolic regression baselines, particularly in out-of-domain test settings. We also show that LLM-SR's incorporation of scientific priors enables more efficient equation space exploration than the baselines.

Objects we encounter often change appearance as we interact with them. Changes in illumination (shadows), object pose, or the movement of non-rigid objects can drastically alter available image features. How do biological visual systems track objects as they change? One plausible mechanism involves attentional mechanisms for reasoning about the locations of objects independently of their appearances --- a capability that prominent neuroscience theories have associated with computing through neural synchrony. Here, we describe a novel deep learning circuit that can learn to precisely control attention to features separately from their location in the world through neural synchrony: the complex-valued recurrent neural network (CV-RNN). Next, we compare object tracking in humans, the CV-RNN, and other deep neural networks (DNNs), using FeatureTracker: a large-scale challenge that asks observers to track objects as their locations and appearances change in precisely controlled ways. While humans effortlessly solved FeatureTracker, state-of-the-art DNNs did not. In contrast, our CV-RNN behaved similarly to humans on the challenge, providing a computational proof-of-concept for the role of phase synchronization as a neural substrate for tracking appearance-morphing objects as they move about.

Anomaly detection in multivariate time series is challenging as heterogeneous subsequence anomalies may occur. Reconstruction-based methods, which focus on learning normal patterns in the frequency domain to detect diverse abnormal subsequences, achieve promising results, while still falling short on capturing fine-grained frequency characteristics and channel correlations. To contend with the limitations, we introduce CATCH, a framework based on frequency patching. We propose to patchify the frequency domain into frequency bands, which enhances its ability to capture fine-grained frequency characteristics. To perceive appropriate channel correlations, we propose a Channel Fusion Module (CFM), which features a patch-wise mask generator and a masked-attention mechanism. Driven by a bi-level multi-objective optimization algorithm, the CFM is encouraged to iteratively discover appropriate patch-wise channel correlations, and to cluster relevant channels while isolating adverse effects from irrelevant channels. Extensive experiments on 10 real-world datasets and 12 synthetic datasets demonstrate that CATCH achieves state-of-the-art performance. We make our code and datasets available at https://github.com/decisionintelligence/CATCH.

Predicting the change in binding free energy ($\Delta \Delta G$) is crucial for understanding and modulating protein-protein interactions, which are critical in drug design. Due to the scarcity of experimental $\Delta\Delta G$ data, existing methods focus on pre-training, while neglecting the importance of alignment. In this work, we propose Boltzmann Alignment technique to transfer knowledge from pre-trained inverse folding models to prediction of $\Delta\Delta G$. We begin by analyzing the thermodynamic definition of $\Delta\Delta G$ and introducing the Boltzmann distribution to connect energy to the protein conformational distribution. However, the protein conformational distribution is intractable. Therefore, we employ Bayes’ theorem to circumvent direct estimation and instead utilize the log-likelihood provided by protein inverse folding models for the estimation of $\Delta\Delta G$. Compared to previous methods based on inverse folding, our method explicitly accounts for the unbound state of the protein complex in the $\Delta \Delta G$ thermodynamic cycle, introducing a physical inductive bias and achieving supervised and unsupervised state-of-the-art (SoTA) performance. Experimental results on SKEMPI v2 indicate that our method achieves Spearman coefficients of 0.3201 (unsupervised) and 0.5134 (supervised) on SKEMPI v2, significantly surpassing the previously reported %SoTA values SoTA results of 0.2632 and 0.4324, respectively. Furthermore, we demonstrate the capability of our method in binding energy prediction, protein-protein docking, and antibody optimization tasks. Code is available at [https://github.com/aim-uofa/BA-DDG](https://github.com/aim-uofa/BA-DDG)

We analyze two variants of Local Gradient Descent applied to distributed logistic regression with heterogeneous, separable data and show convergence at the rate $O(1/KR)$ for $K$ local steps and sufficiently large $R$ communication rounds. In contrast, all existing convergence guarantees for Local GD applied to any problem are at least $\Omega(1/R)$, meaning they fail to show the benefit of local updates. The key to our improved guarantee is showing progress on the logistic regression objective when using a large stepsize $\eta \gg 1/K$, whereas prior analysis depends on $\eta \leq 1/K$.

State classification of objects and their relations is core to many long-horizon tasks, particularly in robot planning and manipulation. However, the combinatorial explosion of possible object-predicate combinations, coupled with the need to adapt to novel real-world environments, makes it a desideratum for state classification models to generalize to novel queries with few examples. To this end, we propose PHIER, which leverages predicate hierarchies to generalize effectively in few-shot scenarios. PHIER uses an object-centric scene encoder, self-supervised losses that infer semantic relations between predicates, and a hyperbolic distance metric that captures hierarchical structure; it learns a structured latent space of image-predicate pairs that guides reasoning over state classification queries. We evaluate PHIER in the CALVIN and BEHAVIOR robotic environments and show that PHIER significantly outperforms existing methods in few-shot, out-of-distribution state classification, and demonstrates strong zero- and few-shot generalization from simulated to real-world tasks. Our results demonstrate that leveraging predicate hierarchies improves performance on state classification tasks with limited data.

Computational RNA design tasks are often posed as inverse problems, where sequences are designed based on adopting a single desired secondary structure without considering 3D conformational diversity. We introduce gRNAde, a geometric RNA design pipeline operating on 3D RNA backbones to design sequences that explicitly account for structure and dynamics. gRNAde uses a multi-state Graph Neural Network and autoregressive decoding to generates candidate RNA sequences conditioned on one or more 3D backbone structures where the identities of the bases are unknown. On a single-state fixed backbone re-design benchmark of 14 RNA structures from the PDB identified by Das et al. (2010), gRNAde obtains higher native sequence recovery rates (56% on average) compared to Rosetta (45% on average), taking under a second to produce designs compared to the reported hours for Rosetta. We further demonstrate the utility of gRNAde on a new benchmark of multi-state design for structurally flexible RNAs, as well as zero-shot ranking of mutational fitness landscapes in a retrospective analysis of a recent ribozyme. Experimental wet lab validation on 10 different structured RNA backbones finds that gRNAde has a success rate of 50% at designing pseudoknotted RNA structures, a significant advance over 35% for Rosetta. Open source code and tutorials are available at: github.com/chaitjo/geometric-rna-design

Conformal prediction (CP) converts any model's output to prediction sets with a guarantee to cover the true label with (adjustable) high probability. Robust CP extends this guarantee to worst-case (adversarial) inputs. Existing baselines achieve robustness by bounding randomly smoothed conformity scores. In practice, they need expensive Monte-Carlo (MC) sampling (e.g. $\sim10^4$ samples per point) to maintain an acceptable set size. We propose a robust conformal prediction that produces smaller sets even with significantly lower MC samples (e.g. 150 for CIFAR10). Our approach binarizes samples with an adjustable (or automatically adjusted) threshold selected to preserve the coverage guarantee. Remarkably, we prove that robustness can be achieved by computing only one binary certificate, unlike previous methods that certify each calibration (or test) point. Thus, our method is faster and returns smaller robust sets. We also eliminate a previous limitation that requires a bounded score function.

Uniform expressivity guarantees that a Graph Neural Network (GNN) can express a query without the parameters depending on the size of the input graphs. This property is desirable in applications in order to have number of trainable parameters that is independent of the size of the input graphs. Uniform expressivity of the two variable guarded fragment (GC2) of first order logic is a well-celebrated result for Rectified Linear Unit (ReLU) GNNs [Barcelo &. Al, 2020]. In this article, we prove that uniform expressivity of GC2 queries is not possible for GNNs with a wide class of Pfaffian activation functions (including the sigmoid and $\tanh$), answering a question formulated by [Grohe, 2021]. We also show that despite these limitations, many of those GNNs can still efficiently express GC2 queries in a way that the number of parameters remains logarithmic on the maximal degree of the input graphs. Furthermore, we demonstrate that a log-log dependency on the degree is achievable for a certain choice of activation function. This shows that uniform expressivity can be successfully relaxed by covering large graphs appearing in practical applications. Our experiments illustrates that our theoretical estimates hold in practice.

The experimental discovery of neutrinoless double-beta decay (NLDBD) would answer one of the most important questions in physics: Why is there more matter than antimatter in our universe? To maximize the chances of discovery, NLDBD experiments must optimize their detector designs to minimize the probability of background events contaminating the detector. Given that this probability is inherently low, design optimization either requires extremely costly simulations to generate sufficient background counts or contending with significant variance. In this work, we formalize this dilemma as a Rare Event Design (RED) problem: identifying optimal design parameters when the design metric to be minimized is inherently small. We then designed the Rare Event Surrogate Model (RESuM) for physics detector design optimization under RED conditions. RESuM uses a pre-trained Conditional Neural Process (CNP) model to incorporate additional prior knowledge into a Multi-Fidelity Gaussian Process model. We applied RESuM to optimize neutron shielding designs for the LEGEND NLDBD experiment, identifying an optimal design that reduces the neutron background by $(66.5 \pm 3.5)$% while using only 3.3% of the computational resources compared to traditional methods. Given the prevalence of RED problems in other fields of physical sciences, especially in rare-event searches, the RESuM algorithm has broad potential for accelerating simulation-intensive applications.

We propose SLoPe, a Double-Pruned **S**parse Plus **L**azy L**o**w-rank Adapter **P**r**e**training method for LLMs that improves the accuracy of sparse LLMs while accelerating their pretraining and inference and reducing their memory footprint. Sparse pretraining of LLMs reduces the accuracy of the model, to overcome this, prior work uses dense models during fine-tuning. SLoPe improves the accuracy of sparsely pretrained models by adding low-rank adapters in the final 1% iterations of pretraining without adding significant overheads to the model pretraining and inference. In addition, SLoPe uses a double-pruned backward pass formulation that prunes the transposed weight matrix using N:M sparsity structures to enable an accelerated sparse backward pass. SLoPe accelerates the training and inference of models with billions of parameters up to 1.25× and 1.54× respectively (OPT-33B and OPT-66B) while reducing their memory usage by up to 0.63× and 0.61× for training and inference respectively.

Conformal prediction has attracted significant attention as a distribution-free method for uncertainty quantification in black-box models, providing prediction sets with guaranteed coverage. However, its practical utility is often limited when these prediction sets become excessively large, reducing its overall effectiveness. In this paper, we introduce a novel approach to conformal prediction for classification problems, which leverages a multi-dimensional nonconformity score. By extending standard conformal prediction to higher dimensions, we achieve better separation between correct and incorrect labels. Utilizing this we can focus on regions with low concentrations of incorrect labels, leading to smaller, more informative prediction sets. To efficiently generate the multi-dimensional score, we employ a self-ensembling technique that trains multiple diverse classification heads on top of a backbone model. We demonstrate the advantage of our approach compared to baselines across different benchmarks.

Decentralized training of deep neural networks has attracted significant attention for its theoretically superior scalability compared to synchronous data-parallel methods like All-Reduce. However, realizing this potential in multi-node training is challenging due to the complex design space that involves communication topologies, computation patterns, and optimization algorithms. This paper identifies three key factors that can lead to speedups over All-Reduce training and constructs a runtime model to determine when and how decentralization can shorten the per-iteration runtimes. To support the decentralized training of transformer-based models, we introduce a decentralized Adam algorithm that overlaps communications with computations, prove its convergence, and propose an accumulation technique to mitigate the high variance caused by small local batch sizes. We deploy our solution in clusters with up to 64 GPUs, demonstrating its practical advantages in both runtime and generalization performance under a fixed iteration budget. The experiment code is open-source at [https://github.com/WangZesen/Decentralized-Training-Exp](https://github.com/WangZesen/Decentralized-Training-Exp), and the extension code is open-source at [https://github.com/WangZesen/Decent-DP](https://github.com/WangZesen/Decent-DP).

Causal opacity denotes the difficulty in understanding the "hidden" causal structure underlying the decisions of deep neural network (DNN) models. This leads to the inability to rely on and verify state-of-the-art DNN-based systems, especially in high-stakes scenarios. For this reason, circumventing causal opacity in DNNs represents a key open challenge at the intersection of deep learning, interpretability, and causality. This work addresses this gap by introducing Causal Concept Graph Models (Causal CGMs), a class of interpretable models whose decision-making process is causally transparent by design. Our experiments show that Causal CGMs can: (i) match the generalisation performance of causally opaque models, (ii) enable human-in-the-loop corrections to mispredicted intermediate reasoning steps, boosting not just downstream accuracy after corrections but also the reliability of the explanations provided for specific instances, and (iii) support the analysis of interventional and counterfactual scenarios, thereby improving the model's causal interpretability and supporting the effective verification of its reliability and fairness.

Recent point-based object completion methods have demonstrated the ability to accurately recover the missing geometry of partially observed objects. However, these approaches are not well-suited for completing objects within a scene, as they do not consider known scene constraints (e.g., other observed surfaces) in their completions and further expect the partial input to be in a canonical coordinate system, which does not hold for objects within scenes. While instance scene completion methods have been proposed for completing objects within a scene, they lag behind point-based object completion methods in terms of object completion quality and still do not consider known scene constraints during completion. To overcome these limitations, we propose a point cloud-based instance completion model that can robustly complete objects at arbitrary scales and pose in the scene. To enable reasoning at the scene level, we introduce a sparse set of scene constraints represented as point clouds and integrate them into our completion model via a cross-attention mechanism. To evaluate the instance scene completion task on indoor scenes, we further build a new dataset called ScanWCF, which contains labeled partial scans as well as aligned ground truth scene completions that are watertight and collision-free. Through several experiments, we demonstrate that our method achieves improved fidelity to partial scans, higher completion quality, and greater plausibility over existing state-of-the-art methods.

As the quality of image generators continues to improve, deepfakes become a topic of considerable societal debate. Image watermarking allows responsible model owners to detect and label their AI-generated content, which can mitigate the harm. Yet, current state-of-the-art methods in image watermarking remain vulnerable to forgery and removal attacks. This vulnerability occurs in part because watermarks distort the distribution of generated images, unintentionally revealing information about the watermarking techniques. In this work, we first demonstrate a distortion-free watermarking method for images, based on a diffusion model's initial noise. However, detecting the watermark requires comparing the initial noise reconstructed for an image to all previously used initial noises. To mitigate these issues, we propose a two-stage watermarking framework for efficient detection. During generation, we augment the initial noise with generated Fourier patterns to embed information about the group of initial noises we used. For detection, we (i) retrieve the relevant group of noises, and (ii) search within the given group for an initial noise that might match our image. This watermarking approach achieves state-of-the-art robustness to forgery and removal against a large battery of attacks. The project code is available at https://github.com/Kasraarabi/Hidden-in-the-Noise.

Causal representation learning (CRL) aims at recovering latent causal variables from high-dimensional observations to solve causal downstream tasks, such as predicting the effect of new interventions or more robust classification. A plethora of methods have been developed, each tackling carefully crafted problem settings that lead to different types of identifiability. These different settings are widely assumed to be important because they are often linked to different rungs of Pearl's causal hierarchy, even though this correspondence is not always exact. This work shows that instead of strictly conforming to this hierarchical mapping, *many causal representation learning approaches methodologically align their representations with inherent data symmetries.* Identification of causal variables is guided by invariance principles that are not necessarily causal. This result allows us to unify many existing approaches in a single method that can mix and match different assumptions, including non-causal ones, based on the invariance relevant to the problem at hand. It also significantly benefits applicability, which we demonstrate by improving treatment effect estimation on real-world high-dimensional ecological data. Overall, this paper clarifies the role of causal assumptions in the discovery of causal variables and shifts the focus to preserving data symmetries.

Symbolic regression, a task discovering the formula best fitting the given data, is typically based on the heuristical search. These methods usually update candidate formulas to obtain new ones with lower prediction errors iteratively. However, since formulas with similar function shapes may have completely different symbolic forms, the prediction error does not decrease monotonously as the search approaches the target formula, causing the low recovery rate of existing methods. To solve this problem, we propose a novel search objective based on the minimum description length, which reflects the distance from the target and decreases monotonically as the search approaches the correct form of the target formula. To estimate the minimum description length of any input data, we design a neural network, MDLformer, which enables robust and scalable estimation through large-scale training. With the MDLformer's output as the search objective, we implement a symbolic regression method, SR4MDL, that can effectively recover the correct mathematical form of the formula. Extensive experiments illustrate its excellent performance in recovering formulas from data. Our method successfully recovers around 50 formulas across two benchmark datasets comprising 133 problems, outperforming state-of-the-art methods by 43.92%. Experiments on 122 unseen black-box problems further demonstrate its generalization performance. We release our code at https://github.com/tsinghua-fib-lab/SR4MDL .