GenAI4ELab/papercli-papers huggingface dataset:
Constructing Confidence Intervals for Average Treatment Effects from Multiple Datasets
Authors: Yuxin Wang; Maresa Schröder; Dennis Frauen; Jonas Schweisthal; Konstantin Hess; Stefan Feuerriegel
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Constructing confidence intervals (CIs) for the average treatment effect (ATE) from patient records is crucial to assess the effectiveness and safety of drugs. However, patient records typically come from different hospitals, thus raising the question of how multiple observational/experimental datasets can be effectively combined for this purpose. In our paper, we propose a new method that estimates the ATE from multiple observational/experimental datasets and provides valid CIs. Our method makes little assumptions about the observational datasets and is thus widely applicable in medical practice. The key idea of our method is that we leverage prediction-powered inferences and thereby essentially `shrink' the CIs so that we offer more precise uncertainty quantification as compared to na{\"i}ve approaches. We further prove the unbiasedness of our method and the validity of our CIs. We confirm our theoretical results through various numerical experiments.
Learning to Help in Multi-Class Settings
Authors: Yu Wu; Yansong Li; Zeyu Dong; Nitya Sathyavageeswaran; Anand D. Sarwate
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Deploying complex machine learning models on resource-constrained devices is challenging due to limited computational power, memory, and model retrainability. To address these limitations, a hybrid system can be established by augmenting the local model with a server-side model, where samples are selectively deferred by a *rejector* and then sent to the server for processing. The hybrid system enables efficient use of computational resources while minimizing the overhead associated with server usage. The recently proposed Learning to Help (L2H) model proposed training a server model given a fixed local (client) model. This differs from the Learning to Defer (L2D) framework which trains the client for a fixed (expert) server. In both L2D and L2H, the training includes learning a rejector at the client to determine when to query the server. In this work, we extend the L2H model from binary to multi-class classification problems and demonstrate its applicability in a number of different scenarios of practical interest in which access to the server may be limited by cost, availability, or policy. We derive a stage-switching surrogate loss function that is differentiable, convex, and consistent with the Bayes rule corresponding to the 0-1 loss for the L2H model. Experiments show that our proposed methods offer an efficient and practical solution for multi-class classification in resource-constrained environments.
Metalic: Meta-Learning In-Context with Protein Language Models
Authors: Jacob Beck; Shikha Surana; Manus McAuliffe; Oliver Bent; Thomas D Barrett; Juan Jose Garau-Luis; Paul Duckworth
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Predicting the biophysical and functional properties of proteins is essential for in silico protein design. Machine learning has emerged as a promising technique for such prediction tasks. However, the relative scarcity of in vitro annotations means that these models often have little, or no, specific data on the desired fitness prediction task. As a result of limited data, protein language models (PLMs) are typically trained on general protein sequence modeling tasks, and then fine-tuned, or applied zero-shot, to protein fitness prediction. When no task data is available, the models make strong assumptions about the correlation between the protein sequence likelihood and fitness scores. In contrast, we propose meta-learning over a distribution of standard fitness prediction tasks, and demonstrate positive transfer to unseen fitness prediction tasks. Our method, called Metalic (Meta-Learning In-Context), uses in-context learning and fine-tuning, when data is available, to adapt to new tasks. Crucially, fine-tuning enables considerable generalization, even though it is not accounted for during meta-training. Our fine-tuned models achieve strong results with 18 times fewer parameters than state-of-the-art models. Moreover, our method sets a new state-of-the-art in low-data settings on ProteinGym, an established fitness-prediction benchmark. Due to data scarcity, we believe meta-learning will play a pivotal role in advancing protein engineering.
Can We Ignore Labels in Out of Distribution Detection?
Authors: Hong Yang; Qi Yu; Travis Desell
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Out-of-distribution (OOD) detection methods have recently become more prominent, serving as a core element in safety-critical autonomous systems. One major purpose of OOD detection is to reject invalid inputs that could lead to unpredictable errors and compromise safety. Due to the cost of labeled data, recent works have investigated the feasibility of self-supervised learning (SSL) OOD detection, unlabled OOD detection, and zero shot OOD detection. In this work, we identify a set of conditions for a theoretical guarantee of failure in unlabeled OOD detection algorithms from an information-theoretic perspective. These conditions are present in all OOD tasks dealing with real world data: I) we provide theoretical proof of unlabeled OOD detection failure when there exists zero mutual information between the learning objective and the in-distribution labels, a.k.a. ‘label blindness’, II) we define a new OOD task – Adjacent OOD detection – that tests for label blindness and accounts for a previously ignored safety gap in all OOD detection benchmarks, and III) we perform experiments demonstrating that existing unlabeled OOD methods fail under conditions suggested by our label blindness theory and analyze the implications for future research in unlabeled OOD methods.
CodePlan: Unlocking Reasoning Potential in Large Language Models by Scaling Code-form Planning
Authors: Jiaxin Wen; Jian Guan; Hongning Wang; Wei Wu; Minlie Huang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Despite the remarkable success of large language models (LLMs) on traditional natural language processing tasks, their planning ability remains a critical bottleneck in tackling complex multi-step reasoning tasks. Existing approaches mainly rely on prompting or task-specific fine-tuning, often suffering from weak robustness and cross-task generalization. To address the limitation, we introduce CodePlan, a scalable paradigm that empowers LLMs to generate and follow code-form plans---pseudocode that outlines high-level, structured reasoning processes. By leveraging the structured and versatile nature of code, CodePlan effectively captures the rich semantics and control flows inherent to sophisticated reasoning. Importantly, CodePlan allows the automatic extraction of code-form plans from massive, wide-ranging text corpora without the need for curated, task-specific datasets. This enables it to scale up efficiently and improve reasoning capabilities across diverse scenarios. To train CodePlan, we construct a large-scale dataset of 2M examples that integrate code-form plans with standard prompt-response pairs from existing corpora. With minimal computation overhead during both training and inference, CodePlan achieves a 25.1\% relative improvement compared with directly generating responses, averaged across 13 challenging multi-step reasoning benchmarks, spanning mathematical reasoning, symbolic reasoning, instruction-following, multi-hop QA, and decision-making tasks. Further analysis reveals CodePlan's increasing performance gains on more complex reasoning tasks, as well as significant data efficiency thanks to its generalization ability.
OATS: Outlier-Aware Pruning Through Sparse and Low Rank Decomposition
Authors: Stephen Zhang; Vardan Papyan
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: The recent paradigm shift to large-scale foundation models has brought about a new era for deep learning that, while has found great success in practice, has also been plagued by prohibitively expensive costs in terms of high memory consumption and compute. To mitigate these issues, there has been a concerted effort in post-hoc neural network pruning techniques that do not require costly retraining. Despite the considerable progress being made, existing methods often exhibit a steady drop in model performance as the compression increases. In this paper, we present a novel approach to compressing large transformers, coined OATS, that compresses the model weights by approximating each weight matrix as the sum of a sparse matrix and a low-rank matrix. Prior to the decomposition, the weights are first scaled by the second moment of their input embeddings, so as to ensure the preservation of  outlier features recently observed in large transformer models. Without retraining, OATS achieves state-of-the-art performance when compressing large language models, such as Llama-3 and Phi-3, and vision transformers, such as Google's ViT and DINOv2, by up to $60\\%$, all while speeding up the model's inference on a CPU by up to $1.37\times$ compared to prior pruning methods.
Diffusion Models Are Real-Time Game Engines
Authors: Dani Valevski; Yaniv Leviathan; Moab Arar; Shlomi Fruchter
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: We present GameNGen, the first game engine powered entirely by a neural model that also enables real-time interaction with a complex environment over long trajectories at high quality. When trained on the classic game DOOM, GameNGen extracts gameplay and uses it to generate a playable environment that can interactively simulate new trajectories. GameNGen runs at 20 frames per second on a single TPU and remains stable over extended multi-minute play sessions. Next frame prediction achieves a PSNR of 29.4, comparable to lossy JPEG compression. Human raters are only slightly better than random chance at distinguishing short clips of the game from clips of the simulation, even after 5 minutes of auto-regressive generation. GameNGen is trained in two phases: (1) an RL-agent learns to play the game and the training sessions are recorded, and (2) a diffusion model is trained to produce the next frame, conditioned on the sequence of past frames and actions. Conditioning augmentations help ensure stable auto-regressive generation over long trajectories, and decoder fine-tuning improves the fidelity of visual details and text.
Efficient Perplexity Bound and Ratio Matching in Discrete Diffusion Language Models
Authors: Etrit Haxholli; Yeti Z. Gurbuz; Oğul Can; Eli Waxman
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: While continuous diffusion models excel in modeling continuous distributions, their application to categorical data has been less effective. Recent work has shown that ratio-matching through *score-entropy* within a continuous-time discrete Markov chain (CTMC) framework serves as a competitive alternative to autoregressive models in language modeling.
To enhance this framework, we first introduce three new theorems concerning the KL divergence between the data and learned distribution. Our results serve as the discrete counterpart to those established for continuous diffusion models and allow us to derive an improved upper bound of the perplexity. Second, we empirically show that ratio-matching performed by minimizing the *denoising cross-entropy* between the clean and corrupted data enables models to outperform those utilizing score-entropy with up to 10\% lower perplexity/generative-perplexity, and 15\% faster training steps.
 To further support our findings, we introduce and evaluate a novel CTMC transition-rate matrix that allows prediction refinement, and derive the analytic expression for its matrix exponential which facilitates the computation of conditional ratios thus enabling efficient training and generation.
Adaptive Deployment of Untrusted LLMs Reduces Distributed Threats
Authors: Jiaxin Wen; Vivek Hebbar; Caleb Larson; Aryan Bhatt; Ansh Radhakrishnan; Mrinank Sharma; Henry Sleight; Shi Feng; He He; Ethan Perez; Buck Shlegeris; Akbir Khan
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: As large language models (LLMs) grow more powerful, they also become more difficult to trust. They could be either aligned with human intentions, or exhibit "subversive misalignment" -- introducing subtle errors that bypass safety checks. Although individual errors may not immediately cause harm, each increases the risk of an eventual safety failure. With this uncertainty, model deployment often grapples with the tradeoff between ensuring safety and harnessing the capabilities of untrusted models. In this work, we introduce the ``Diffuse Risk Management'' problem, aiming to balance the average-case safety and usefulness in the deployment of untrusted models over a large sequence of tasks. We approach this problem by developing a two-level framework: the single-task level (micro-protocol) and the whole-scenario level (macro-protocol). At the single-task level, we develop various \textit{micro}-protocols that use a less capable, but extensively tested (trusted) model to harness and monitor the untrusted model. At the whole-scenario level, we find an optimal \textit{macro}-protocol that uses an adaptive estimate of the untrusted model's risk to choose between micro-protocols. To evaluate the robustness of our method, we follow \textit{control evaluations} in a code generation testbed, which involves a red team attempting to generate subtly backdoored code with an LLM whose deployment is safeguarded by a blue team. Experiment results show that our approach retains 99.6\% usefulness of the untrusted model while ensuring near-perfect safety, significantly outperforming existing deployment methods. Our approach also demonstrates robustness when the trusted and untrusted models have a large capability gap. Our findings demonstrate the promise of managing diffuse risks in the deployment of increasingly capable but untrusted LLMs.
Fast Training of Sinusoidal Neural Fields via Scaling Initialization
Authors: Taesun Yeom; Sangyoon Lee; Jaeho Lee
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Neural fields are an emerging paradigm that represent data as continuous functions parameterized by neural networks. Despite many advantages, neural fields often have a high training cost, which prevents a broader adoption. In this paper, we focus on a popular family of neural fields, called sinusoidal neural fields (SNFs), and study how it should be initialized to maximize the training speed. We find that the standard initialization scheme for SNFs---designed based on the signal propagation principle---is suboptimal. In particular, we show that by simply multiplying each weight (except for the last layer) by a constant, we can accelerate SNF training by 10$\times$. This method, coined _weight scaling_, consistently provides a significant speedup over various data domains, allowing the SNFs to train faster than more recently proposed architectures. To understand why the weight scaling works well, we conduct extensive theoretical and empirical analyses which reveal that the weight scaling not only resolves the spectral bias quite effectively but also enjoys a well-conditioned optimization trajectory.
Language Models Learn to Mislead Humans via RLHF
Authors: Jiaxin Wen; Ruiqi Zhong; Akbir Khan; Ethan Perez; Jacob Steinhardt; Minlie Huang; Samuel R. Bowman; He He; Shi Feng
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Language models (LMs) can produce errors that are hard to detect for humans, especially when the task is complex.
RLHF, the most popular post-training method, may exacerbate this problem: to achieve higher rewards, LMs might get better at convincing humans that they are right even when they are wrong. We study this phenomenon under a standard RLHF pipeline, calling it ``U-Sophistry'' since it is \textbf{U}nintended by model developers. Specifically, we ask time-constrained (e.g., 3-10 minutes) human subjects to evaluate the correctness of model outputs and calculate humans' accuracy against gold labels. On a question-answering task (QuALITY) and programming task (APPS), RLHF makes LMs better at convincing our subjects but not at completing the task correctly. RLHF also makes the model harder to evaluate: our subjects' false positive rate increases by 24.1% on QuALITY and 18.3% on APPS.
Finally, we show that probing, a state-of-the-art approach for detecting \textbf{I}ntended Sophistry (e.g.~backdoored LMs), does not generalize to U-Sophistry. Our results highlight an important failure mode of RLHF and call for more research in assisting humans to align them.
Towards Semantic Equivalence of Tokenization in Multimodal LLM
Authors: Shengqiong Wu; Hao Fei; Xiangtai Li; Jiayi Ji; Hanwang Zhang; Tat-Seng Chua; Shuicheng YAN
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Multimodal Large Language Models (MLLMs) have demonstrated exceptional capabilities in processing vision-language tasks. One of the crux of MLLMs lies in vision tokenization, which involves efficiently transforming input visual signals into feature representations that are most beneficial for LLMs. However, existing vision tokenizers, essential for semantic alignment between vision and language, remain problematic. Existing methods aggressively fragment visual input, corrupting the visual semantic integrity. To address this, this paper proposes a novel dynamic Semantic-Equivalent Vision Tokenizer (SeTok), which groups visual features into semantic units via a dynamic clustering algorithm, flexibly determining the number of tokens based on image complexity. The resulting vision tokens effectively preserve semantic integrity and capture both low-frequency and high-frequency visual features. The proposed MLLM (Setokim) equipped with SeTok significantly demonstrates superior performance across various tasks, as evidenced by our experimental results.
No Pose, No Problem: Surprisingly Simple 3D Gaussian Splats from Sparse Unposed Images
Authors: Botao Ye; Sifei Liu; Haofei Xu; Xueting Li; Marc Pollefeys; Ming-Hsuan Yang; Songyou Peng
Venue: ICLR 2025 (ICLR 2025 Oral)

Abstract: We introduce NoPoSplat, a feed-forward model capable of reconstructing 3D scenes parameterized by 3D Gaussians from unposed sparse multi-view images. Our model, trained exclusively with photometric loss, achieves real-time 3D Gaussian reconstruction during inference. To eliminate the need for accurate pose input during reconstruction, we anchor one input view's local camera coordinates as the canonical space and train the network to predict Gaussian primitives for all views within this space. This approach obviates the need to transform Gaussian primitives from local coordinates into a global coordinate system, thus avoiding errors associated with per-frame Gaussians and pose estimation. To resolve scale ambiguity, we design and compare various intrinsic embedding methods, ultimately opting to convert camera intrinsics into a token embedding and concatenate it with image tokens as input to the model, enabling accurate scene scale prediction. We utilize the reconstructed 3D Gaussians for novel view synthesis and pose estimation tasks and propose a two-stage coarse-to-fine pipeline for accurate pose estimation. Experimental results demonstrate that our pose-free approach can achieve superior novel view synthesis quality compared to pose-required methods, particularly in scenarios with limited input image overlap. For pose estimation, our method, trained without ground truth depth or explicit matching loss, significantly outperforms the state-of-the-art methods with substantial improvements. This work makes significant advances in pose-free generalizable 3D reconstruction and demonstrates its applicability to real-world scenarios. Code and trained models are available at https://noposplat.github.io/.
ChemAgent: Self-updating Memories in Large Language Models Improves Chemical Reasoning
Authors: Xiangru Tang; Tianyu Hu; Muyang Ye; Yanjun Shao; Xunjian Yin; Siru Ouyang; Wangchunshu Zhou; Pan Lu; Zhuosheng Zhang; Yilun Zhao; Arman Cohan; Mark Gerstein
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Chemical reasoning usually involves complex, multi-step processes that demand precise calculations, where even minor errors can lead to cascading failures. Furthermore, large language models (LLMs) encounter difficulties handling domain-specific formulas, executing reasoning steps accurately, and integrating code ef- effectively when tackling chemical reasoning tasks. To address these challenges, we present ChemAgent, a novel framework designed to improve the performance of LLMs through a dynamic, self-updating library. This library is developed by decomposing chemical tasks into sub-tasks and compiling these sub-tasks into a structured collection that can be referenced for future queries. Then, when presented with a new problem, ChemAgent retrieves and refines pertinent information from the library, which we call memory, facilitating effective task decomposition and the generation of solutions. Our method designs three types of memory and a library-enhanced reasoning component, enabling LLMs to improve over time through experience. Experimental results on four chemical reasoning datasets from SciBench demonstrate that ChemAgent achieves performance gains of up to 46% (GPT-4), significantly outperforming existing methods. Our findings suggest substantial potential for future applications, including tasks such as drug discovery and materials science. Our code can be found at https://github.com/gersteinlab/ChemAgent.
Node Similarities under Random Projections: Limits and Pathological Cases
Authors: Tvrtko Tadić; Cassiano O Becker; Jennifer Neville
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Random Projections have been widely used to generate embeddings for various graph learning tasks due to their computational efficiency. The majority of applications have been justified through the Johnson-Lindenstrauss Lemma. In this paper, we take a step further and investigate how well dot product and cosine similarity are preserved by random projections when these are applied over the rows of the graph matrix. Our analysis provides new asymptotic and finite-sample results, identifies pathological cases, and tests them with numerical experiments. We specialize our fundamental results to a ranking application by computing the probability of random projections flipping the node ordering induced by their embeddings. We find that, depending on the degree distribution, the method produces especially unreliable embeddings for the dot product, regardless of whether the adjacency or the normalized transition matrix is used. With respect to the statistical noise introduced by random projections, we show that cosine similarity produces remarkably more precise approximations.
HADAMRNN: BINARY AND SPARSE TERNARY ORTHOGONAL RNNS
Authors: Armand Foucault; Francois Malgouyres; Franck Mamalet
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Binary and sparse ternary weights in neural networks enable faster computations and lighter representations, facilitating their use on edge devices with limited computational power. Meanwhile, vanilla RNNs are highly sensitive to changes in their recurrent weights, making the binarization and ternarization of these weights inherently challenging. To date, no method has successfully achieved binarization
or ternarization of vanilla RNN weights. We present a new approach leveraging the properties of Hadamard matrices to parameterize a subset of binary and sparse ternary orthogonal matrices. This method enables the training of orthogonal RNNs (ORNNs) with binary and sparse ternary recurrent weights, effectively creating a specific class of binary and sparse ternary vanilla RNNs. The resulting ORNNs, called HadamRNN and Block-HadamRNN, are evaluated on benchmarks such as the copy task, permuted and sequential MNIST tasks, and IMDB dataset. Despite binarization or sparse ternarization, these RNNs maintain performance levels comparable to state-of-the-art full-precision models, highlighting the effectiveness of our approach. Notably, our approach is the first solution with binary recurrent weights capable of tackling the copy task over 1000 timesteps.