What computational structure are we building into large language models when we train them on next-token prediction? Here, we present evidence that this structure is given by the meta-dynamics of belief updating over hidden states of the data-generating process. Leveraging the theory of optimal prediction, we anticipate and then find that belief states are linearly represented in the residual stream of transformers, even in cases where the predicted belief state geometry has highly nontrivial fractal structure. We investigate cases where the belief state geometry is represented in the final residual stream or distributed across the residual streams of multiple layers, providing a framework to explain these observations. Furthermore we demonstrate that the inferred belief states contain information about the entire future, beyond the local next-token prediction that the transformers are explicitly trained on. Our work provides a general framework connecting the structure of training data to the geometric structure of activations inside transformers.

Large language models (LLMs) have recently showcased remarkable capabilities, spanning a wide range of tasks and applications, including those in the medical domain. Models like GPT-4 excel in medical question answering but may face challenges in the lack of interpretability when handling complex tasks in real clinical settings. We thus introduce the diagnostic reasoning dataset for clinical notes (DiReCT), aiming at evaluating the reasoning ability and interpretability of LLMs compared to human doctors. It contains 511 clinical notes, each meticulously annotated by physicians, detailing the diagnostic reasoning process from observations in a clinical note to the final diagnosis. Additionally, a diagnostic knowledge graph is provided to offer essential knowledge for reasoning, which may not be covered in the training data of existing LLMs. Evaluations of leading LLMs on DiReCT bring out a significant gap between their reasoning ability and that of human doctors, highlighting the critical need for models that can reason effectively in real-world clinical scenarios.

We study the problem of nonepisodic reinforcement learning (RL) for nonlinear dynamical systems, where the system dynamics are unknown and the RL agent has to learn from a single trajectory, i.e., without resets. We propose **N**on**e**pisodic **O**ptistmic **RL** (NeoRL), an approach based on the principle of optimism in the face of uncertainty. NeoRL uses well-calibrated probabilistic models and plans optimistically w.r.t. the epistemic uncertainty about the unknown dynamics. Under continuity and bounded energy assumptions on the system, weprovide a first-of-its-kind regret bound of $\mathcal{O}(\beta_T \sqrt{T \Gamma_T})$ for general nonlinear systems with Gaussian process dynamics. We compare NeoRL to other baselines on several deep RL environments and empirically demonstrate that NeoRL achieves the optimal average cost while incurring the least regret.

Visual In-Context Learning (VICL) is a prevailing way to transfer visual foundation models to new tasks by leveraging contextual information contained in in-context examples to enhance learning and prediction of query sample. The fundamental problem in VICL is how to select the best prompt to activate its power as much as possible, which is equivalent to the ranking problem to test the in-context behavior of each candidate in the alternative set and select the best one. To utilize more appropriate ranking metric and leverage more comprehensive information among the alternative set, we propose a novel in-context example selection framework to approximately identify the global optimal prompt, i.e. choosing the best performing in-context examples from all alternatives for each query sample. Our method, dubbed Partial2Global, adopts a transformer-based list-wise ranker to provide a more comprehensive comparison within several alternatives, and a consistency-aware ranking aggregator to generate globally consistent ranking. The effectiveness of Partial2Global is validated through experiments on foreground segmentation, single object detection and image colorization, demonstrating that Partial2Global selects consistently better in-context examples compared with other methods, and thus establish the new state-of-the-arts.

Existing methodologies in open vocabulary 3D semantic segmentation primarily concentrate on establishing a unified feature space encompassing 3D, 2D, and textual modalities. Nevertheless, traditional techniques such as global feature alignment or vision-language model distillation tend to impose only approximate correspondence, struggling notably with delineating fine-grained segmentation boundaries. To address this gap, we propose a more meticulous mask-level alignment between 3D features and the 2D-text embedding space through a cross-modal mask reasoning framework, XMask3D. In our approach, we developed a mask generator based on the denoising UNet from a pre-trained diffusion model, leveraging its capability for precise textual control over dense pixel representations and enhancing the open-world adaptability of the generated masks. We further integrate 3D global features as implicit conditions into the pre-trained 2D denoising UNet, enabling the generation of segmentation masks with additional 3D geometry awareness. Subsequently, the generated 2D masks are employed to align mask-level 3D representations with the vision-language feature space, thereby augmenting the open vocabulary capability of 3D geometry embeddings.

Recent advancements in language models (LMs) have notably enhanced their ability to reason with tabular data, primarily through program-aided mechanisms that manipulate and analyze tables.However, these methods often require the entire table as input, leading to scalability challenges due to the positional bias or context length constraints.In response to these challenges, we introduce TableRAG, a Retrieval-Augmented Generation (RAG) framework specifically designed for LM-based table understanding.TableRAG leverages query expansion combined with schema and cell retrieval to pinpoint crucial information before providing it to the LMs.This enables more efficient data encoding and precise retrieval, significantly reducing prompt lengths and mitigating information loss.We have developed two new million-token benchmarks from the Arcade and BIRD-SQL datasets to thoroughly evaluate TableRAG's effectiveness at scale.Our results demonstrate that TableRAG's retrieval design achieves the highest retrieval quality, leading to the new state-of-the-art performance on large-scale table understanding.

The implicit bias of gradient descent has long been considered the primary mechanism explaining the superior generalization of over-parameterized neural networks without overfitting, even when the training error is zero. However, the implicit bias toward adversarial robustness has rarely been considered in the research community, although it is crucial for the trustworthiness of machine learning models. To fill this gap, in this paper, we explore whether consecutive layers collaborate to strengthen adversarial robustness during gradient descent. By quantifying this collaboration between layers using our proposed concept, co-correlation, we demonstrate a monotonically increasing trend in co-correlation, which implies a decreasing trend in adversarial robustness during gradient descent. Additionally, we observe different behaviours between narrow and wide neural networks during gradient descent. We conducted extensive experiments that verified our proposed theorems.

While recent works on blind face image restoration have successfully produced impressive high-quality (HQ) images with abundant details from low-quality (LQ) input images, the generated content may not accurately reflect the real appearance of a person. To address this problem, incorporating well-shot personal images as additional reference inputs may be a promising strategy. Inspired by the recent success of the Latent Diffusion Model (LDM) in image generation, we propose ReF-LDM--an adaptation of LDM designed to generate HQ face images conditioned on one LQ image and multiple HQ reference images. Our LDM-based model incorporates an effective and efficient mechanism, CacheKV, for conditioning on reference images. Additionally, we design a timestep-scaled identity loss, enabling LDM to focus on learning the discriminating features of human faces. Lastly, we construct FFHQ-ref, a dataset consisting of 20,406 high-quality (HQ) face images with corresponding reference images, which can serve as both training and evaluation data for reference-based face restoration models.

Peptide design plays a pivotal role in therapeutics, allowing brand new possibility to leverage target binding sites that are previously undruggable. Most existing methods are either inefficient or only concerned with the target-agnostic design of 1D sequences. In this paper, we propose a generative model for full-atom Peptide design with Geometric LAtent Diffusion (PepGLAD) given the binding site. We first establish a benchmark consisting of both 1D sequences and 3D structures from Protein Data Bank (PDB) and literature for systematic evaluation. We then identify two major challenges of leveraging current diffusion-based models for peptide design: the full-atom geometry and the variable binding geometry. To tackle the first challenge, PepGLAD derives a variational autoencoder that first encodes full-atom residues of variable size into fixed-dimensional latent representations, and then decodes back to the residue space after conducting the diffusion process in the latent space. For the second issue, PepGLAD explores a receptor-specific affine transformation to convert the 3D coordinates into a shared standard space, enabling better generalization ability across different binding shapes. Experimental Results show that our method not only improves diversity and binding affinity significantly in the task of sequence-structure co-design, but also excels at recovering reference structures for binding conformation generation.

In this work we study the problem of actively learning binary classifiers from a given concept class, i.e., learning by utilizing unlabeled data and submitting targeted queries about their labels to a domain expert. We evaluate the quality of our solutions by considering the learning curves they induce, i.e., the rate of decrease of the misclassification probability as the number of label queries increases. The majority of the literature on active learning has focused on obtaining uniform guarantees on the error rate which are only able to explain the upper envelope of the learning curves over families of different data-generating distributions. We diverge from this line of work and we focus on the distribution-dependent framework of universal learning whose goal is to obtain guarantees that hold for any fixed distribution, but do not apply uniformly over all the distributions. We provide a complete characterization of the optimal learning rates that are achievable by algorithms that have to specify the number of unlabeled examples they use ahead of their execution. Moreover, we identify combinatorial complexity measures that give rise to each case of our tetrachotomic characterization. This resolves an open question that was posed by Balcan et al. (2010). As a byproduct of our main result, we develop an active learning algorithm for partial concept classes that achieves exponential learning rates in the uniform setting.