GenAI4ELab/papercli-papers huggingface dataset:
CombiMOTS: Combinatorial Multi-Objective Tree Search for Dual-Target Molecule Generation
Authors: Thibaud Southiratn; Bonil Koo; Yijingxiu Lu; Sun Kim
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Dual-target molecule generation, which focuses on discovering compounds capable of interacting with two target proteins, has garnered significant attention due to its potential for improving therapeutic efficiency, safety and resistance mitigation.
Existing approaches face two critical challenges.
First, by simplifying the complex dual-target optimization problem to scalarized combinations of individual objectives, they fail to capture important trade-offs between target engagement and molecular properties. 
Second, they typically do not integrate synthetic planning into the generative process.
This highlights a need for more appropriate objective function design and synthesis-aware methodologies tailored to the dual-target molecule generation task.
In this work, we propose CombiMOTS, a Pareto Monte Carlo Tree Search (PMCTS) framework that generates dual-target molecules.
CombiMOTS is designed to explore a synthesizable fragment space while employing vectorized optimization constraints to encapsulate target affinity and physicochemical properties.
Extensive experiments on real-world databases demonstrate that CombiMOTS produces novel dual-target molecules with high docking scores, enhanced diversity, and balanced pharmacological characteristics, showcasing its potential as a powerful tool for dual-target drug discovery.
The code and data is accessible through \url{https://github.com/Tibogoss/CombiMOTS}.
Scalable Meta-Learning via Mixed-Mode Differentiation
Authors: Iurii Kemaev; Dan A. Calian; Luisa M Zintgraf; Gregory Farquhar; Hado van Hasselt
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Gradient-based bilevel optimisation is a powerful technique with applications in hyperparameter optimisation, task adaptation, algorithm discovery, meta-learning more broadly, and beyond. It often requires differentiating through the gradient-based optimisation process itself, leading to "gradient-of-a-gradient" calculations with computationally expensive second-order and mixed derivatives. While modern automatic differentiation libraries provide a convenient way to write programs for calculating these derivatives, they oftentimes cannot fully exploit the specific structure of these problems out-of-the-box, leading to suboptimal performance. In this paper, we analyse such cases and propose Mixed-Flow Meta-Gradients, or MixFlow-MG -- a practical algorithm that uses mixed-mode differentiation to construct more efficient and scalable computational graphs yielding over 10x memory and up to 25\% wall-clock time improvements over standard implementations in modern meta-learning setups.
PINNsAgent: Automated PDE Surrogation with Large Language Models
Authors: Qingpo Wuwu; Chonghan Gao; Tianyu Chen; Yihang Huang; Yuekai Zhang; Jianing Wang; Jianxin Li; Haoyi Zhou; Shanghang Zhang
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Solving partial differential equations (PDEs) using neural methods has been a long-standing scientific and engineering research pursuit. Physics-Informed Neural Networks (PINNs) have emerged as a promising alternative to traditional numerical methods for solving PDEs. However, the gap between domain-specific knowledge and deep learning expertise often limits the practical application of PINNs. Previous works typically involve manually conducting extensive PINNs experiments and summarizing heuristic rules for hyperparameter tuning. In this work, we introduce PINNsAgent, a novel surrogation framework that leverages large language models (LLMs) to bridge the gap between domain-specific knowledge and deep learning. PINNsAgent integrates Physics-Guided Knowledge Replay (PGKR) for efficient knowledge transfer from solved PDEs to similar problems, and Memory Tree Reasoning for exploring the search space of optimal PINNs architectures. We evaluate PINNsAgent on 14 benchmark PDEs, demonstrating its effectiveness in automating the surrogation process and significantly improving the accuracy of PINNs-based solutions.
Compositional Generalization via Forced Rendering of Disentangled Latents
Authors: Qiyao Liang; Daoyuan Qian; Liu Ziyin; Ila R Fiete
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Composition—the ability to generate myriad variations from finite means—is believed to underlie powerful generalization. However, compositional generalization remains a key challenge for deep learning. A widely held assumption is that learning disentangled (factorized) representations naturally supports this kind of extrapolation. Yet, empirical results are mixed, with many generative models failing to recognize and compose factors to generate out-of-distribution (OOD) samples. In this work, we investigate a controlled 2D Gaussian "bump" generation task with fully disentangled $(x,y)$ inputs, demonstrating that standard generative architectures still fail in OOD regions when training with partial data, by re-entangling latent representations  in subsequent layers. By examining the model's learned kernels and manifold geometry, we show that this failure reflects a "memorization" strategy for generation via data superposition rather than via composition of the true factorized features. We show that when models are forced—through architectural modifications with regularization or curated training data—to render the disentangled latents into the full-dimensional representational (pixel) space, they can be highly data-efficient and effective at composing in OOD regions. These findings underscore that disentangled latents in an abstract representation are insufficient and show that if models can represent disentangled factors directly in the output representational space, it can achieve robust compositional generalization.
BaxBench: Can LLMs Generate Correct and Secure Backends?
Authors: Mark Vero; Niels Mündler; Victor Chibotaru; Veselin Raychev; Maximilian Baader; Nikola Jovanović; Jingxuan He; Martin Vechev
Venue: ICML 2025 (ICML 2025 spotlightposter)

Abstract: Automatic program generation has long been a fundamental challenge in computer science. Recent benchmarks have shown that large language models (LLMs) can effectively generate code at the function level, make code edits, and solve algorithmic coding tasks. However, to achieve full automation, LLMs should be able to generate production-quality, self-contained application modules. To evaluate the capabilities of LLMs in solving this challenge, we introduce BaxBench, a novel evaluation benchmark consisting of 392 tasks for the generation of backend applications. We focus on backends for three critical reasons: (i) they are practically relevant, building the core components of most modern web and cloud software, (ii) they are difficult to get right, requiring multiple functions and files to achieve the desired functionality, and (iii) they are security-critical, as they are exposed to untrusted third-parties, making secure solutions that prevent deployment-time attacks an imperative. BaxBench validates the functionality of the generated applications with comprehensive test cases, and assesses their security exposure by executing end-to-end exploits. Our experiments reveal key limitations of current LLMs in both functionality and security: (i) even the best model, OpenAI o1, achieves a mere 62% on code correctness; (ii) on average, we could successfully execute security exploits on around half of the correct programs generated by each LLM; and (iii) in less popular backend frameworks, models further struggle to generate correct and secure applications. Progress on BaxBench signifies important steps towards autonomous and secure software development with LLMs.
Time to Spike? Understanding the Representational Power of Spiking Neural Networks in Discrete Time
Authors: Duc Anh Nguyen; Ernesto Araya; Adalbert Fono; Gitta Kutyniok
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Recent years have seen significant progress in developing spiking neural networks (SNNs) as a potential solution to the energy challenges posed by conventional artificial neural networks (ANNs). However, our theoretical understanding of SNNs remains relatively limited compared to the ever-growing body of literature on ANNs. In this paper, we study a discrete-time model of SNNs based on leaky integrate-and-fire (LIF) neurons, referred to as discrete-time LIF-SNNs, a widely used framework that still lacks solid theoretical foundations. We demonstrate that discrete-time LIF-SNNs realize piecewise constant functions defined on polyhedral regions, and more importantly, we quantify the network size required to approximate continuous functions. Moreover, we investigate the impact of latency (number of time steps) and depth (number of layers) on the complexity of the input space partitioning induced by discrete-time LIF-SNNs. Our analysis highlights the importance of latency and contrasts these networks with ANNs that use piecewise linear activation functions. Finally, we present numerical experiments to support our theoretical findings.
Scalable Non-Equivariant 3D Molecule Generation via Rotational Alignment
Authors: Yuhui Ding; Thomas Hofmann
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Equivariant diffusion models have achieved impressive performance in 3D molecule generation. These models incorporate Euclidean symmetries of 3D molecules by utilizing an SE(3)-equivariant denoising network. However, specialized equivariant architectures limit the scalability and efficiency of diffusion models. In this paper, we propose an approach that relaxes such equivariance constraints. Specifically, our approach learns a sample-dependent SO(3) transformation for each molecule to construct an aligned latent space. A non-equivariant diffusion model is then trained over the aligned representations. Experimental results demonstrate that our approach performs significantly better than previously reported non-equivariant models. It yields sample quality comparable to state-of-the-art equivariant diffusion models and offers improved training and sampling efficiency. Our code is available at: https://github.com/skeletondyh/RADM
Learning Distances from Data with Normalizing Flows and Score Matching
Authors: Peter Sorrenson; Daniel Behrend-Uriarte; Christoph Schnoerr; Ullrich Koethe
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Density-based distances (DBDs) provide a principled approach to metric learning by defining distances in terms of the underlying data distribution. By employing a Riemannian metric that increases in regions of low probability density, shortest paths naturally follow the data manifold. Fermat distances, a specific type of DBD, have attractive properties, but existing estimators based on nearest neighbor graphs suffer from poor convergence due to inaccurate density estimates. Moreover, graph-based methods scale poorly to high dimensions, as the proposed geodesics are often insufficiently smooth. We address these challenges in two key ways. First, we learn densities using normalizing flows. Second, we refine geodesics through relaxation, guided by a learned score model. Additionally, we introduce a dimension-adapted Fermat distance that scales intuitively to high dimensions and improves numerical stability. Our work paves the way for the practical use of density-based distances, especially in high-dimensional spaces.
The Importance of Being Lazy: Scaling Limits of Continual Learning
Authors: Jacopo Graldi; Alessandro Breccia; Giulia Lanzillotta; Thomas Hofmann; Lorenzo Noci
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Despite recent efforts, neural networks still struggle to learn in non-stationary environments, and our understanding of catastrophic forgetting (CF) is far from complete.
In this work, we perform a systematic study on the impact of model scale and the degree of feature learning in continual learning. We reconcile existing contradictory observations on scale in the literature, by differentiating between *lazy* and *rich* training regimes through a variable parameterization of the architecture. We show that increasing model width is only beneficial when it reduces the amount of *feature learning*, yielding more laziness. Using the framework of dynamical mean field theory, we then study the infinite width dynamics of the model in the feature learning regime and characterize CF, extending prior theoretical results limited to the lazy regime. We study the intricate relationship between feature learning, task non-stationarity, and forgetting, finding that high feature learning is only beneficial with highly similar tasks. We identify a transition modulated by task similarity where the model exits an effectively lazy regime with low forgetting to enter a rich regime with significant forgetting. Finally, our findings reveal that neural networks achieve optimal performance at a critical level of feature learning, which depends on task non-stationarity and *transfers across model scales*. This work provides a unified perspective on the role of scale and feature learning in continual learning.
EcoMapper: Generative Modeling for Climate-Aware Satellite Imagery
Authors: Muhammed Goktepe; Amir hossein Shamseddin; Erencan Uysal; Javier Muinelo Monteagudo; Lukas Drees; Aysim Toker; Senthold Asseng; Malte von Bloh
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Satellite imagery is essential for Earth observation, enabling applications like crop yield prediction, environmental monitoring, and climate
change assessment. However, integrating satellite imagery with climate data remains a challenge, limiting its utility for forecasting and scenario analysis. We introduce a novel dataset of 2.9 million Sentinel-2 images spanning 15 land cover types with corresponding climate records, forming the foundation for two satellite image generation approaches using fine-tuned Stable Diffusion 3 models. The first is a text-to-image generation model that uses textual prompts with climate and land cover details to produce realistic synthetic imagery for specific regions. The second leverages ControlNet for multi-conditional image generation, preserving spatial structures while mapping climate data or generating time-series to simulate landscape evolution. By combining synthetic image generation with climate and land cover data, our work advances generative modeling in remote sensing, offering realistic inputs for environmental forecasting and new possibilities for climate adaptation and geospatial analysis.
DEFAME: Dynamic Evidence-based FAct-checking with Multimodal Experts
Authors: Tobias Braun; Mark Rothermel; Marcus Rohrbach; Anna Rohrbach
Venue: ICML 2025 (ICML 2025 poster)

Abstract: The proliferation of disinformation demands reliable and scalable fact-checking solutions. We present **D**ynamic **E**vidence-based **FA**ct-checking with **M**ultimodal **E**xperts (DEFAME), a modular, zero-shot MLLM pipeline for open-domain, text-image claim verification. DEFAME operates in a six-stage process, dynamically selecting the tools and search depth to extract and evaluate textual and visual evidence. Unlike prior approaches that are text-only, lack explainability, or rely solely on parametric knowledge, DEFAME performs end-to-end verification, accounting for images in claims *and* evidence while generating structured, multimodal reports. Evaluation on the popular benchmarks VERITE, AVeriTeC, and MOCHEG shows that DEFAME surpasses all previous methods, establishing itself as the new general state-of-the-art fact-checking system for uni- and multimodal fact-checking. Moreover, we introduce a new multimodal benchmark, ClaimReview2024+, featuring claims after the knowledge cutoff of GPT-4o, avoiding data leakage. Here, DEFAME drastically outperforms the GPT-4o baselines, showing temporal generalizability and the potential for real-time fact-checking.
Generalization of noisy SGD in unbounded non-convex settings
Authors: Leello Tadesse Dadi; Volkan Cevher
Venue: ICML 2025 (ICML 2025 poster)

Abstract: We study generalization of iterative noisy gradient schemes on smooth non-convex losses. Formally, we establish time-independent information theoretic generalization bounds for Stochastic Gradient Langevin Dynamics (SGLD) that do not diverge as the iteration count increases. Our bounds are obtained through a stability argument: we analyze the difference between two SGLD sequences ran in parallel on two datasets sampled from the same distribution. Our result only requires an isoperimetric inequality to hold, which is merely a restriction on the tails of the loss. Our work relaxes the assumptions of prior work to establish that the iterates stay within a bounded KL divergence from each other. Under an additional dissipativity assumption, we show that the stronger Renyi divergence also stays bounded by establishing a uniform log-Sobolev constant of the iterates. Without dissipativity, we sidestep the need for local log-Sobolev inequalities and instead exploit the regularizing properties of Gaussian convolution. These techniques allow us to show that strong convexity is not necessary for finite stability bounds. Our work shows that noisy SGD can have finite, iteration-independent, generalization and differential privacy bounds in unbounded non-convex settings.
Statistical Hypothesis Testing for Auditing Robustness in Language Models
Authors: Paulius Rauba; Qiyao Wei; Mihaela van der Schaar
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Consider the problem of testing whether the outputs of a large language model (LLM) system change under an arbitrary intervention, such as an input perturbation or changing the model variant. We cannot simply compare two LLM outputs since they might differ due to the stochastic nature of the system, nor can we compare the entire output distribution due to computational intractability. While existing methods for analyzing text-based outputs exist, they focus on fundamentally different problems, such as measuring bias or fairness. To this end, we introduce distribution-based perturbation analysis, a framework that reformulates LLM perturbation analysis as a frequentist hypothesis testing problem. We construct empirical null and alternative output distributions within a low-dimensional semantic similarity space via Monte Carlo sampling, enabling tractable inference without restrictive distributional assumptions. The framework is (i) model-agnostic, (ii) supports the evaluation of arbitrary input perturbations on any black-box LLM,  (iii) yields interpretable p-values; (iv) supports multiple perturbations via controlled error rates; and (v) provides scalar effect sizes. We demonstrate the usefulness of the framework across multiple case studies, showing how we can quantify response changes, measure true/false positive rates, and evaluate alignment with reference models. Above all, we see this as a reliable frequentist hypothesis testing framework for LLM auditing.
SDE Matching: Scalable and Simulation-Free Training of Latent Stochastic Differential Equations
Authors: Grigory Bartosh; Dmitry Vetrov; Christian A. Naesseth
Venue: ICML 2025 (ICML 2025 poster)

Abstract: The Latent Stochastic Differential Equation (SDE) is a powerful tool for time series and sequence modeling. However, training Latent SDEs typically relies on adjoint sensitivity methods, which depend on simulation and backpropagation through approximate SDE solutions, which limit scalability. In this work, we propose SDE Matching, a new simulation-free method for training Latent SDEs. Inspired by modern Score- and Flow Matching algorithms for learning generative dynamics, we extend these ideas to the domain of stochastic dynamics for time series modeling, eliminating the need for costly numerical simulations. Our results demonstrate that SDE Matching achieves performance comparable to adjoint sensitivity methods while drastically reducing computational complexity.
An Empirical Study on Configuring In-Context Learning Demonstrations for Unleashing MLLMs' Sentimental Perception Capability
Authors: Daiqing Wu; Dongbao Yang; Sicheng Zhao; Can Ma; Yu Zhou
Venue: ICML 2025 (ICML 2025 poster)

Abstract: The advancements in Multimodal Large Language Models (MLLMs) have enabled various multimodal tasks to be addressed under a zero-shot paradigm. This paradigm sidesteps the cost of model fine-tuning, emerging as a dominant trend in practical application. Nevertheless, Multimodal Sentiment Analysis (MSA), a pivotal challenge in the quest for general artificial intelligence, fails to accommodate this convenience. The zero-shot paradigm exhibits undesirable performance on MSA, casting doubt on whether MLLMs can perceive sentiments as competent as supervised models. By extending the zero-shot paradigm to In-Context Learning (ICL) and conducting an in-depth study on configuring demonstrations, we validate that MLLMs indeed possess such capability. Specifically, three key factors that cover demonstrations' retrieval, presentation, and distribution are comprehensively investigated and optimized. A sentimental predictive bias inherent in MLLMs is also discovered and later effectively counteracted. By complementing each other, the devised strategies for three factors result in average accuracy improvements of 15.9% on six MSA datasets against the zero-shot paradigm and 11.2% against the random ICL baseline.
Beyond Cropped Regions: New Benchmark and Corresponding Baseline for Chinese Scene Text Retrieval in Diverse Layouts
Authors: Gengluo Li; Huawen Shen; Yu Zhou
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Chinese scene text retrieval is a practical task that aims to search for images containing visual instances of a Chinese query text. This task is extremely challenging because Chinese text often features complex and diverse layouts in real-world scenes. Current efforts tend to inherit the solution for English scene text retrieval, failing to achieve satisfactory performance. In this paper, we establish a Diversified Layout benchmark for Chinese Street View Text Retrieval (DL-CSVTR), which is specifically designed to evaluate retrieval performance across various text layouts, including vertical, cross-line, and partial alignments. To address the limitations in existing methods, we propose Chinese Scene Text Retrieval CLIP (CSTR-CLIP), a novel model that integrates global visual information with multi-granularity alignment training. CSTR-CLIP applies a two-stage training process to overcome previous limitations, such as the exclusion of visual features outside the text region and reliance on single-granularity alignment, thereby enabling the model to effectively handle diverse text layouts. Experiments on existing benchmark show that CSTR-CLIP outperforms the previous state-of-the-art model by 18.82% accuracy and also provides faster inference speed. Further analysis on DL-CSVTR confirms the superior performance of CSTR-CLIP in handling various text layouts. The dataset and code will be publicly available to facilitate research in Chinese scene text retrieval.