Generalizing deep reinforcement learning agents to unseen environments remains a significant challenge. One promising solution is Unsupervised Environment Design (UED), a co-evolutionary framework in which a teacher adaptively generates tasks with high learning potential, while a student learns a robust policy from this evolving curriculum. Existing UED methods typically measure learning potential via regret, the gap between optimal and current performance, approximated solely by value-function loss. Building on these approaches, we introduce the transition prediction error as an additional term in our regret approximation. To capture how training on one task affects performance on others, we further propose a lightweight metric called co-learnability. By combining these two measures, we present Transition-aware Regret Approximation with Co-learnability for Environment Design (TRACED). Empirical evaluations show that TRACED yields curricula that improve zero-shot generalization across multiple benchmarks while requiring up to 2x fewer environment interactions than strong baselines. Ablation studies confirm that the transition prediction error drives rapid complexity ramp-up and that co-learnability delivers additional gains when paired with the transition prediction error. These results demonstrate how refined regret approximation and explicit modeling of task relationships can be leveraged for sample-efficient curriculum design in UED.
The explosive growth of complex datasets across various modalities necessitates advanced analytical tools that not only group data effectively but also provide human-understandable insights into the discovered structures. We introduce HERCULES (Hierarchical Embedding-based Recursive Clustering Using LLMs for Efficient Summarization), a novel algorithm and Python package designed for hierarchical k-means clustering of diverse data types, including text, images, and numeric data (processed one modality per run). HERCULES constructs a cluster hierarchy by recursively applying k-means clustering, starting from individual data points at level 0. A key innovation is its deep integration of Large Language Models (LLMs) to generate semantically rich titles and descriptions for clusters at each level of the hierarchy, significantly enhancing interpretability. The algorithm supports two main representation modes: `direct' mode, which clusters based on original data embeddings or scaled numeric features, and `description' mode, which clusters based on embeddings derived from LLM-generated summaries. Users can provide a `topic\_seed' to guide LLM-generated summaries towards specific themes. An interactive visualization tool facilitates thorough analysis and understanding of the clustering results. We demonstrate HERCULES's capabilities and discuss its potential for extracting meaningful, hierarchical knowledge from complex datasets.
Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireferential character of the electronic structure in dissociating species. Multireferential methods in particular suffer from large computational cost, which under the normal paradigm has to be paid anew for each system at a full price, ignoring commonalities in electronic structure across molecules. Quantum Monte Carlo with deep neural networks (deep QMC) uniquely offers to exploit such commonalities by pretraining transferable wavefunction models, but all such attempts were so far limited in scope. Here, we bring this new paradigm to fruition with Orbformer, a novel transferable wavefunction model pretrained on 22,000 equilibrium and dissociating structures that can be fine-tuned on unseen molecules reaching an accuracy-cost ratio rivalling classical multireferential methods. On established benchmarks as well as more challenging bond dissociations and Diels-Alder reactions, Orbformer is the only method that consistently converges to chemical accuracy (1 kcal/mol). This work turns the idea of amortizing the cost of solving the Schr\"odinger equation over many molecules into a practical approach in quantum chemistry.
Large language models (LLMs), despite their ability to perform few-shot machine translation (MT), often lag behind dedicated MT systems trained on parallel corpora, which are crucial for high quality machine translation (MT). However, parallel corpora are often scarce or non-existent for low-resource languages. In this paper, we propose CycleDistill, a bootstrapping approach leveraging LLMs and few-shot translation to obtain high-quality MT systems. CycleDistill involves iteratively generating synthetic parallel corpora from monolingual corpora via zero- or few-shot MT, which is then used to fine-tune the model that was used for generating said data for MT. CycleDistill does not need parallel corpora beyond 1 to 4 few-shot examples, and in our experiments focusing on three Indian languages, by relying solely on monolingual corpora, it can achieve high-quality machine translation, improving upon a few-shot baseline model by over 20-30 chrF points on average in the first iteration. We also study the effect of leveraging softmax activations during the distillation process and observe mild improvements in translation quality.
Template-based molecular generation offers a promising avenue for drug design by ensuring generated compounds are synthetically accessible through predefined reaction templates and building blocks. In this work, we tackle three core challenges in template-based GFlowNets: (1) minimizing synthesis cost, (2) scaling to large building block libraries, and (3) effectively utilizing small fragment sets. We propose \textbf{Recursive Cost Guidance}, a backward policy framework that employs auxiliary machine learning models to approximate synthesis cost and viability. This guidance steers generation toward low-cost synthesis pathways, significantly enhancing cost-efficiency, molecular diversity, and quality, especially when paired with an \textbf{Exploitation Penalty} that balances the trade-off between exploration and exploitation. To enhance performance in smaller building block libraries, we develop a \textbf{Dynamic Library} mechanism that reuses intermediate high-reward states to construct full synthesis trees. Our approach establishes state-of-the-art results in template-based molecular generation.
Can we leverage LLMs to model the process of discovering novel language model (LM) architectures? Inspired by real research, we propose a multi-agent LLM approach that simulates the conventional stages of research, from ideation and literature search (proposal stage) to design implementation (code generation), generative pre-training, and downstream evaluation (verification). Using ideas from scaling laws, our system, Genesys, employs a Ladder of Scales approach; new designs are proposed, adversarially reviewed, implemented, and selectively verified at increasingly larger model scales (14M$\sim$350M parameters) with a narrowing budget (the number of models we can train at each scale). To help make discovery efficient and factorizable, Genesys uses a novel genetic programming backbone, which we show has empirical advantages over commonly used direct prompt generation workflows (e.g., $\sim$86\% percentage point improvement in successful design generation, a key bottleneck). We report experiments involving 1,162 newly discovered designs (1,062 fully verified through pre-training) and find the best designs to be highly competitive with known architectures (e.g., outperform GPT2, Mamba2, etc., on 6/9 common benchmarks). We couple these results with comprehensive system-level ablations and formal results, which give broader insights into the design of effective autonomous discovery systems.
Reasoning in humans is prone to biases due to underlying motivations like identity protection, that undermine rational decision-making and judgment. This motivated reasoning at a collective level can be detrimental to society when debating critical issues such as human-driven climate change or vaccine safety, and can further aggravate political polarization. Prior studies have reported that large language models (LLMs) are also susceptible to human-like cognitive biases, however, the extent to which LLMs selectively reason toward identity-congruent conclusions remains largely unexplored. Here, we investigate whether assigning 8 personas across 4 political and socio-demographic attributes induces motivated reasoning in LLMs. Testing 8 LLMs (open source and proprietary) across two reasoning tasks from human-subject studies -- veracity discernment of misinformation headlines and evaluation of numeric scientific evidence -- we find that persona-assigned LLMs have up to 9% reduced veracity discernment relative to models without personas. Political personas specifically, are up to 90% more likely to correctly evaluate scientific evidence on gun control when the ground truth is congruent with their induced political identity. Prompt-based debiasing methods are largely ineffective at mitigating these effects. Taken together, our empirical findings are the first to suggest that persona-assigned LLMs exhibit human-like motivated reasoning that is hard to mitigate through conventional debiasing prompts -- raising concerns of exacerbating identity-congruent reasoning in both LLMs and humans.
Research data are the foundation of Artificial Intelligence (AI)-driven science, yet current AI applications remain limited to a few fields with readily available, well-structured, digitized datasets. Achieving comprehensive AI empowerment across multiple disciplines is still out of reach. Present-day research data collection is often fragmented, lacking unified standards, inefficiently managed, and difficult to share. Creating a single platform for standardized data digitization needs to overcome the inherent challenge of balancing between universality (supporting the diverse, ever-evolving needs of various disciplines) and standardization (enforcing consistent formats to fully enable AI). No existing platform accommodates both facets. Building a truly multidisciplinary platform requires integrating scientific domain knowledge with sophisticated computing skills. Researchers often lack the computational expertise to design customized and standardized data recording methods, whereas platform developers rarely grasp the intricate needs of multiple scientific domains. These gaps impede research data standardization and hamper AI-driven progress. In this study, we address these challenges by developing Airalogy (https://airalogy.com), the world's first AI- and community-driven platform that balances universality and standardization for digitizing research data across multiple disciplines. Airalogy represents entire research workflows using customizable, standardized data records and offers an advanced AI research copilot for intelligent Q&A, automated data entry, analysis, and research automation. Already deployed in laboratories across all four schools of Westlake University, Airalogy has the potential to accelerate and automate scientific innovation in universities, industry, and the global research community-ultimately benefiting humanity as a whole.
Analog In-memory Computing (AIMC) has emerged as a highly efficient paradigm for accelerating Deep Neural Networks (DNNs), offering significant energy and latency benefits over conventional digital hardware. However, state-of-the-art neural networks are not inherently designed for AIMC, as they fail to account for its unique non-idealities. Neural Architecture Search (NAS) is thus needed to systematically discover neural architectures optimized explicitly for AIMC constraints. However, comparing NAS methodologies and extracting insights about robust architectures for AIMC requires a dedicated NAS benchmark that explicitly accounts for AIMC-specific hardware non-idealities. To address this, we introduce AnalogNAS-Bench, the first NAS benchmark tailored specifically for AIMC. Our study reveals three key insights: (1) standard quantization techniques fail to capture AIMC-specific noises, (2) robust architectures tend to feature wider and branched blocks, (3) skip connections improve resilience to temporal drift noise. These insights highlight the limitations of current NAS benchmarks for AIMC and pave the way for future analog-aware NAS. All the implementations used in this paper can be found at https://github.com/IBM/analog-nas/tree/main/analognasbench.
The behavior of materials is influenced by a wide range of phenomena occurring across various time and length scales. To better understand the impact of microstructure on macroscopic response, multiscale modeling strategies are essential. Numerical methods, such as the $\text{FE}^2$ approach, account for micro-macro interactions to predict the global response in a concurrent manner. However, these methods are computationally intensive due to the repeated evaluations of the microscale. This challenge has led to the integration of deep learning techniques into computational homogenization frameworks to accelerate multiscale simulations. In this work, we employ neural operators to predict the microscale physics, resulting in a hybrid model that combines data-driven and physics-based approaches. This allows for physics-guided learning and provides flexibility for different materials and spatial discretizations. We apply this method to time-dependent solid mechanics problems involving viscoelastic material behavior, where the state is represented by internal variables only at the microscale. The constitutive relations of the microscale are incorporated into the model architecture and the internal variables are computed based on established physical principles. The results for homogenized stresses ($<6\%$ error) show that the approach is computationally efficient ($\sim 100 \times$ faster).
Structural vibrations are a source of unwanted noise in engineering systems like cars, trains or airplanes. Minimizing these vibrations is crucial for improving passenger comfort. This work presents a novel design optimization approach based on guided flow matching for reducing vibrations by placing beadings (indentations) in plate-like structures. Our method integrates a generative flow matching model and a surrogate model trained to predict structural vibrations. During the generation process, the flow matching model pushes towards manufacturability while the surrogate model pushes to low-vibration solutions. The flow matching model and its training data implicitly define the design space, enabling a broader exploration of potential solutions as no optimization of manually-defined design parameters is required. We apply our method to a range of differentiable optimization objectives, including direct optimization of specific eigenfrequencies through careful construction of the objective function. Results demonstrate that our method generates diverse and manufacturable plate designs with reduced structural vibrations compared to designs from random search, a criterion-based design heuristic and genetic optimization. The code and data are available from https://github.com/ecker-lab/Optimizing_Vibrating_Plates.
Cross-validation (CV) is a common method to tune machine learning methods and can be used for model selection in regression as well. Because of the structured nature of small, traditional experimental designs, the literature has warned against using CV in their analysis. The striking increase in the use of machine learning, and thus CV, in the analysis of experimental designs, has led us to empirically study the effectiveness of CV compared to other methods of selecting models in designed experiments, including the little bootstrap. We consider both response surface settings where prediction is of primary interest, as well as screening where factor selection is most important. Overall, we provide evidence that the use of leave-one-out cross-validation (LOOCV) in the analysis of small, structured is often useful. More general $k$-fold CV may also be competitive but its performance is uneven.
Shortcut learning undermines model generalization to out-of-distribution data. While the literature attributes shortcuts to biases in superficial features, we show that imbalances in the semantic distribution of sample embeddings induce spurious semantic correlations, compromising model robustness. To address this issue, we propose SCISSOR (Semantic Cluster Intervention for Suppressing ShORtcut), a Siamese network-based debiasing approach that remaps the semantic space by discouraging latent clusters exploited as shortcuts. Unlike prior data-debiasing approaches, SCISSOR eliminates the need for data augmentation and rewriting. We evaluate SCISSOR on 6 models across 4 benchmarks: Chest-XRay and Not-MNIST in computer vision, and GYAFC and Yelp in NLP tasks. Compared to several baselines, SCISSOR reports +5.3 absolute points in F1 score on GYAFC, +7.3 on Yelp, +7.7 on Chest-XRay, and +1 on Not-MNIST. SCISSOR is also highly advantageous for lightweight models with ~9.5% improvement on F1 for ViT on computer vision datasets and ~11.9% for BERT on NLP. Our study redefines the landscape of model generalization by addressing overlooked semantic biases, establishing SCISSOR as a foundational framework for mitigating shortcut learning and fostering more robust, bias-resistant AI systems.
Dataset distillation aims to compress training data into fewer examples via a teacher, from which a student can learn effectively. While its success is often attributed to structure in the data, modern neural networks also memorize specific facts, but if and how such memorized information is can transferred in distillation settings remains less understood. In this work, we show that students trained on soft labels from teachers can achieve non-trivial accuracy on held-out memorized data they never directly observed. This effect persists on structured data when the teacher has not generalized.To analyze it in isolation, we consider finite random i.i.d. datasets where generalization is a priori impossible and a successful teacher fit implies pure memorization. Still, students can learn non-trivial information about the held-out data, in some cases up to perfect accuracy. In those settings, enough soft labels are available to recover the teacher functionally - the student matches the teacher's predictions on all possible inputs, including the held-out memorized data. We show that these phenomena strongly depend on the temperature with which the logits are smoothed, but persist across varying network capacities, architectures and dataset compositions.
Adapting large-scale foundation models in multi-task scenarios often suffers from task conflict and oblivion. To mitigate such issues, we propose a novel ''model MoE-ization'' strategy that leads to a conflict- and oblivion-resistant multi-task adaptation method. Given a weight matrix of a pre-trained model, our method applies SVD to it and introduces a learnable router to adjust its singular values based on tasks and samples. Accordingly, the weight matrix becomes a Mixture of Orthogonal Rank-one Experts (MoORE), in which each expert corresponds to the outer product of a left singular vector and the corresponding right one. We can improve the model capacity by imposing a learnable orthogonal transform on the right singular vectors. Unlike low-rank adaptation (LoRA) and its MoE-driven variants, MoORE guarantees the experts' orthogonality and maintains the column space of the original weight matrix. These two properties make the adapted model resistant to the conflicts among the new tasks and the oblivion of its original tasks, respectively. Experiments on various datasets demonstrate that MoORE outperforms existing multi-task adaptation methods consistently, showing its superiority in terms of conflict- and oblivion-resistance. The code of the experiments is available at https://github.com/DaShenZi721/MoORE.
Graph machine learning architectures are typically tailored to specific tasks on specific datasets, which hinders their broader applicability. This has led to a new quest in graph machine learning: how to build graph foundation models capable of generalizing across arbitrary graphs and features? In this work, we present a recipe for designing graph foundation models for node-level tasks from first principles. The key ingredient underpinning our study is a systematic investigation of the symmetries that a graph foundation model must respect. In a nutshell, we argue that label permutation-equivariance alongside feature permutation-invariance are necessary in addition to the common node permutation-equivariance on each local neighborhood of the graph. To this end, we first characterize the space of linear transformations that are equivariant to permutations of nodes and labels, and invariant to permutations of features. We then prove that the resulting network is a universal approximator on multisets that respect the aforementioned symmetries. Our recipe uses such layers on the multiset of features induced by the local neighborhood of the graph to obtain a class of graph foundation models for node property prediction. We validate our approach through extensive experiments on 29 real-world node classification datasets, demonstrating both strong zero-shot empirical performance and consistent improvement as the number of training graphs increases.
Computational astrochemical models are essential for helping us interpret and understand the observations of different astrophysical environments. In the age of high-resolution telescopes such as JWST and ALMA, the substructure of many objects can be resolved, raising the need for astrochemical modeling at these smaller scales, meaning that the simulations of these objects need to include both the physics and chemistry to accurately model the observations. The computational cost of the simulations coupling both the three-dimensional hydrodynamics and chemistry is enormous, creating an opportunity for surrogate models that can effectively substitute the chemical solver. In this work we present surrogate models that can replace the original chemical code, namely Latent Augmented Neural Ordinary Differential Equations. We train these surrogate architectures on three datasets of increasing physical complexity, with the last dataset derived directly from a three-dimensional simulation of a molecular cloud using a Photodissociation Region (PDR) code, 3D-PDR. We show that these surrogate models can provide speedup and reproduce the original observable column density maps of the dataset. This enables the rapid inference of the chemistry (on the GPU), allowing for the faster statistical inference of observations or increasing the resolution in hydrodynamical simulations of astrophysical environments.
Learning to optimize (L2O) is an emerging technique to solve mathematical optimization problems with learning-based methods. Although with great success in many real-world scenarios such as wireless communications, computer networks, and electronic design, existing L2O works lack theoretical demonstration of their performance and robustness in out-of-distribution (OOD) scenarios. We address this gap by providing comprehensive proofs. First, we prove a sufficient condition for a robust L2O model with homogeneous convergence rates over all In-Distribution (InD) instances. We assume an L2O model achieves robustness for an InD scenario. Based on our proposed methodology of aligning OOD problems to InD problems, we also demonstrate that the L2O model's convergence rate in OOD scenarios will deteriorate by an equation of the L2O model's input features. Moreover, we propose an L2O model with a concise gradient-only feature construction and a novel gradient-based history modeling method. Numerical simulation demonstrates that our proposed model outperforms the state-of-the-art baseline in both InD and OOD scenarios and achieves up to 10 $\times$ convergence speedup. The code of our method can be found from https://github.com/NetX-lab/GoMathL2O-Official.
Latent-space monitors aim to detect undesirable behaviours in large language models by leveraging internal model representations rather than relying solely on black-box outputs. These methods have shown promise in identifying behaviours such as deception and unsafe completions, but a critical open question remains: can LLMs learn to evade such monitors? To study this, we introduce RL-Obfuscation, in which LLMs are finetuned via reinforcement learning to bypass latent-space monitors while maintaining coherent generations. We apply RL-Obfuscation to LLMs ranging from 7B to 14B parameters and evaluate evasion success against a suite of monitors. We find that token-level latent-space monitors are highly vulnerable to this attack. More holistic monitors, such as max-pooling or attention-based probes, remain robust. Moreover, we show that adversarial policies trained to evade a single static monitor generalise to unseen monitors of the same type. Finally, we study how the policy learned by RL bypasses these monitors and find that the model can also learn to repurpose tokens to mean something different internally.
We adapt the Kolmogorov-Arnold Representation Theorem to generative modeling by reinterpreting its inner functions as a Markov Kernel between probability spaces via inverse transform sampling. We present a generative model that is interpretable, easy to design, and efficient. Our approach couples a Kolmogorov-Arnold Network generator with independent energy-based priors, trained via Maximum Likelihood. Inverse sampling enables fast inference, while prior knowledge can be incorporated before training to better align priors with posteriors, thereby improving learning efficiency and sample quality. The learned prior is also recoverable and visualizable post-training, offering an empirical Bayes perspective. To address inflexibility and mitigate prior-posterior mismatch, we introduce scalable extensions based on mixture distributions and Langevin Monte Carlo methods, admitting a trade-off between flexibility and training efficiency. Our contributions connect classical representation theorems with modern probabilistic modeling, while balancing training stability, inference speed, and the quality and diversity of generations.