Maintaining consistent model performance across domains is a fundamental challenge in machine learning. While recent work has explored using LLM-generated data for fine-tuning, its impact on cross-domain generalization remains poorly understood. This paper presents a systematic analysis revealing that fine-tuning with LLM-generated data not only improves target task performance but also reduces non-target task degradation compared to fine-tuning with ground truth data. Through analyzing the data sequence in tasks of various domains, we demonstrate that this enhancement of non-target task robustness stems from the reduction of high perplexity tokens found in LLM-generated sequences. Following our findings, we showed that masking high perplexity tokens in ground truth training data achieves similar non-target task performance preservation, comparable to using LLM-generated data. Extensive experiments across different model families and scales, including Gemma 2 IT 2B, Llama 3 8B Instruct, and three additional models, agree with our findings. To the best of our knowledge, this is the first work to provide an empirical explanation based on token perplexity reduction to mitigate catastrophic forgetting in LLMs after fine-tuning, offering valuable insights for developing more robust fine-tuning strategies.

Accurately modeling the target-drug complex at atom level presents a significant challenge in the computer-aided drug design. Traditional methods that rely solely on rigid transformations often fail to capture the adaptive interactions between targets and drugs, particularly during substantial conformational changes in targets upon ligand binding, which becomes especially critical when learning target-drug interactions in drug design. Accurately modeling these changes is crucial for understanding target-drug interactions and improving drug efficacy. To address these challenges, we introduce DynaPhArM, an SE(3)-Equivariant Transformer model specifically designed to capture adaptive alterations occurring within target-drug interactions. DynaPhArM utilizes the cooperative scalar-vector representation, drug-specific embeddings, and a diffusion process to effectively model the evolving dynamics of interactions between targets and drugs. Furthermore, we integrate physical information and energetic principles that maintain essential geometric constraints, such as bond lengths, bond angles, van der Waals forces (vdW), within a multi-task learning (MTL) framework to enhance accuracy. Experimental results demonstrate that DynaPhArM achieves state-of-the-art performance with an overall root mean square deviation (RMSD) of 2.01 Å and a sc-RMSD of 0.29 Å while exhibiting higher success rates compared to existing methodologies. Additionally, DynaPhArM shows promise in enhancing drug specificity, thereby simulating how targets adapt to various drugs through precise modeling of atomic-level interactions and conformational flexibility.

Large language models (LLMs) frequently refuse to respond to pseudo-malicious instructions: semantically harmless input queries triggering unnecessary LLM refusals due to conservative safety alignment, significantly impairing user experience. Collecting such instructions is crucial for evaluating and mitigating over-refusals, but existing instruction curation methods, like manual creation or instruction rewriting, either lack scalability or fail to produce sufficiently diverse and effective refusal-inducing prompts. To address these limitations, we introduce EVOREFUSE, a prompt optimization approach that generates diverse pseudo-malicious instructions consistently eliciting confident refusals across LLMs. EVOREFUSE employs an evolutionary algorithm exploring the instruction space in more diverse directions than existing methods via mutation strategies and recombination, and iteratively evolves seed instructions to maximize evidence lower bound on LLM refusal probability. Using EVOREFUSE, we create two novel datasets: EVOREFUSE-TEST, a benchmark of 582 pseudo-malicious instructions that outperforms the next-best benchmark with 85.34% higher average refusal triggering rate across 9 LLMs without a safety-prior system prompt, 34.86% greater lexical diversity, and 40.03% improved LLM response confidence scores; and EVOREFUSE-ALIGN, which provides 3,000 pseudo-malicious instructions with responses for supervised and preference-based alignment training.

Goal-Conditioned Reinforcement Learning (GCRL) enables agents to autonomously acquire diverse behaviors, but faces major challenges in visual environments due to high-dimensional, semantically sparse observations. In the online setting, where agents learn representations while exploring, the latent space evolves with the agent's policy, to capture newly discovered areas of the environment. However, without incentivization to maximize state coverage in the representation, classical approaches based on auto-encoders may converge to latent spaces that over-represent a restricted set of states frequently visited by the agent. This is exacerbated in an intrinsic motivation setting, where the agent uses the distribution encoded in the latent space to sample the goals it learns to master. To address this issue, we propose to progressively enforce distributional shifts towards a uniform distribution over the full state space, to ensure a full coverage of skills that can be learned in the environment. We introduce DRAG (Distributionally Robust Auto-Encoding for GCRL), a method that combines the $\beta$-VAE framework with Distributionally Robust Optimization (DRO). DRAG leverage an adversarial neural weighter of training states of the VAE, to account for the mismatch between the current data distribution and unseen parts of the environment. This allows the agent to construct semantically meaningful latent spaces beyond its immediate experience. Our approach improves state space coverage and downstream control performance on hard exploration environments such as mazes and robotic control involving walls to bypass, without relying on pre-training nor prior environment knowledge.

This paper initiates the study of data-dependent regret bounds in constrained MAB settings. These are bounds that depend on the sequence of losses that characterize the problem instance. Thus, in principle they can be much smaller than classical $\widetilde{\mathcal{O}}(\sqrt{T})$ regret bounds, while being equivalent to them in the worst case. Despite this, data-dependent regret bounds have been completely overlooked in constrained MABs. The goal of this paper is to answer the question: Can data-dependent regret bounds be derived in the presence of constraints? We provide an affirmative answer in constrained MABs with adversarial losses and stochastic constraints. Specifically, our main focus is on the most challenging and natural settings with hard constraints, where the learner must ensure that the constraints are always satisfied with high probability. We design an algorithm with a regret bound consisting of two data-dependent terms.

Many real-world applications require decision-making where the environmental dynamics evolve over time. These non-stationary environments pose significant challenges to traditional decision-making models, which typically assume stationary dynamics. Non-stationary Markov decision processes (NS-MDPs) offer a framework to model and solve decision problems under such changing conditions. However, there are no standardized simulation frameworks for NS-MDPs, as opposed to widely popular frameworks for stationary problems. We present NS-Gym, the first simulation toolkit designed explicitly for NS-MDPs, integrated within the popular Gymnasium framework. In NS-Gym, we segregate the evolution of the environmental parameters that characterize non-stationarity from the agent's decision-making module, allowing for modular and flexible adaptations to dynamic environments. We review prior work in this domain and present a toolkit encapsulating key problem characteristics and types in NS-MDPs. This toolkit is the first effort to develop a set of standardized interfaces and benchmark problems to enable consistent and reproducible evaluation of algorithms under non-stationary conditions.

Despite the increasing demand for unlearning, a technically-grounded optimization framework is lacking. Gradient ascent (GA)-type methods, though widely used, are suboptimal as they reverse the learning process without controlling optimization divergence (i.e., deviation from the pre-trained state), leading to risks of model collapse. Negative preference optimization (NPO) has been proposed to address this issue and is considered one of the state-of-the-art LLM unlearning approaches. In this work, we revisit NPO and identify another critical issue: reference model bias. This bias arises from using the reference model (i.e., the model prior to unlearning) to assess unlearning success, which can lead to a misleading impression of the true data-wise unlearning effectiveness. Specifically, it could cause (a) uneven allocation of optimization power across forget data with varying difficulty levels, and (b) ineffective gradient weight smoothing during the early stages of unlearning optimization. To overcome these challenges, we propose a simple yet effective unlearning optimization framework, called SimNPO, showing that simplicity--removing the reliance on a reference model (through the lens of simple preference optimization)--benefits unlearning. We provide deeper insights into SimNPO's advantages, including an analysis based on mixtures of Markov chains.

Transformers have emerged as a competitive alternative to convnets in vision tasks, yet they lack the architectural inductive bias of convnets, which may hinder their potential performance. Specifically, Vision Transformers (ViTs) are not translation invariant and are more sensitive to minor image translations than standard convnets. Previous studies have shown, however, that convnets are also not perfectly shift invariant, due to aliasing in downsampling and nonlinear layers. Consequently, anti aliasing approaches have been proposed to certify convnets translation robustness. Building on this line of work, we propose an Alias Free ViT, which combines two main components. First, it uses alias-free downsampling and nonlinearities. Second, it uses linear cross covariance attention that is shift equivariant to both integer and fractional translations, enabling a shift-invariant global representation. Our model maintains competitive performance in image classification and outperforms similar sized models in terms of robustness to adversarial translations.

Graphons, as limit objects of dense graph sequences, play a central role in the statistical analysis of network data.

Large language models (LLMs) have demonstrated remarkable performance across a wide range of natural language processing tasks. However, their exponentially increasing parameters pose significant challenges for deployment on resource-constrained devices. Vector Quantization (VQ) shows great promise for low-bit quantization (e.g., 2 to 4 bits), but existing work faces two key challenges: unconstrained direction error and suboptimal bit allocation. In this paper, we propose RSAVQ, a novel VQ framework to enhance extremely low-bit quantization for LLMs. RSAVQ introduces two geometry-driven innovations that effectively mitigate above limitations: (1) Error Direction Sensitivity Guidance (EDSG), which leverages the Fisher information matrix (FIM)-induced Riemannian metric to project quantization errors onto low-sensitivity directions in the parameter space. Specifically, this projection is performed along the negative natural gradient direction, which effectively suppresses error expansion.