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As opposed to evaluating computation and logic-based reasoning, current benchmarks for evaluating large language models (LLMs) in medicine are primarily focused on question-answering involving domain knowledge and descriptive reasoning. While such qualitative capabilities are vital to medical diagnosis, in real-world scenarios, doctors frequently use clinical calculators that follow quantitative equations and rule-based reasoning paradigms for evidence-based decision support. To this end, we propose MedCalc-Bench, a first-of-its-kind dataset focused on evaluating the medical calculation capability of LLMs. MedCalc-Bench contains an evaluation set of over 1000 manually reviewed instances from 55 different medical calculation tasks. Each instance in MedCalc-Bench consists of a patient note, a question requesting to compute a specific medical value, a ground truth answer, and a step-by-step explanation showing how the answer is obtained. While our evaluation results show the potential of LLMs in this area, none of them are effective enough for clinical settings. Common issues include extracting the incorrect entities, not using the correct equation or rules for a calculation task, or incorrectly performing the arithmetic for the computation. We hope our study highlights the quantitative knowledge and reasoning gaps in LLMs within medical settings, encouraging future improvements of LLMs for various clinical calculation tasks.

Generative retrieval, which has demonstrated effectiveness in text-to-text retrieval, utilizes a sequence-to-sequence model to directly generate candidate identifiers based on natural language queries. Without explicitly computing the similarity between queries and candidates, generative retrieval surpasses dual-tower models in both speed and accuracy on large-scale corpora, providing new insights for cross-modal retrieval. However, constructing identifiers for multimodal data remains an untapped problem, and the modality gap between natural language queries and multimodal candidates hinders retrieval performance due to the absence of additional encoders. To this end, we propose a pioneering generAtive Cross-modal rEtrieval framework (ACE), which is a comprehensive framework for end-to-end cross-modal retrieval based on coarse-to-fine semantic modeling. We propose combining K-Means and RQ-VAE to construct coarse and fine tokens, serving as identifiers for multimodal data. Correspondingly, we design the coarse-to-fine feature fusion strategy to efficiently align natural language queries and candidate identifiers. ACE is the first work to comprehensively demonstrate the feasibility of generative approach on text-to-image/audio/video retrieval, challenging the dominance of the embedding-based dual-tower architecture. Extensive experiments show that ACE achieves state-of-the-art performance in cross-modal retrieval and outperforms the strong baselines on Recall@1 by 15.27% on average.

Recent advancements in diffusion models, particularly the trend of architectural transformation from UNet-based Diffusion to Diffusion Transformer (DiT), have significantly improved the quality and scalability of image synthesis. Despite the incredible generative quality, the large computational requirements of these large-scale models significantly hinder the deployments in real-world scenarios. Post-training Quantization (PTQ) offers a promising solution by compressing model sizes and speeding up inference for the pretrained models while eliminating model retraining. However, we have observed the existing PTQ frameworks exclusively designed for both ViT and conventional Diffusion models fall into biased quantization and result in remarkable performance degradation. In this paper, we find that the DiTs typically exhibit considerable variance in terms of both weight and activation, which easily runs out of the limited numerical representations. To address this issue, we devise Q-DiT, which seamlessly integrates three techniques: fine-grained quantization to manage substantial variance across input channels of weights and activations, an automatic search strategy to optimize the quantization granularity and mitigate redundancies, and dynamic activation quantization to capture the activation changes across timesteps. Extensive experiments on the ImageNet dataset demonstrate the effectiveness of the proposed Q-DiT. Specifically, when quantizing DiT-XL/2 to W8A8 on ImageNet 256x256, Q-DiT achieves a remarkable reduction in FID by 1.26 compared to the baseline. Under a W4A8 setting, it maintains high fidelity in image generation, showcasing only a marginal increase in FID and setting a new benchmark for efficient, high-quality quantization in diffusion transformers. Code is available at \href{//github.com/Juanerx/Q-DiT}{//github.com/Juanerx/Q-DiT}.

Molecular modeling, a central topic in quantum mechanics, aims to accurately calculate the properties and simulate the behaviors of molecular systems. The molecular model is governed by physical laws, which impose geometric constraints such as invariance and equivariance to coordinate rotation and translation. While numerous deep learning approaches have been developed to learn molecular representations under these constraints, most of them are built upon heuristic and costly modules. We argue that there is a strong need for a general and flexible framework for learning both invariant and equivariant features. In this work, we introduce a novel Transformer-based molecular model called GeoMFormer to achieve this goal. Using the standard Transformer modules, two separate streams are developed to maintain and learn invariant and equivariant representations. Carefully designed cross-attention modules bridge the two streams, allowing information fusion and enhancing geometric modeling in each stream. As a general and flexible architecture, we show that many previous architectures can be viewed as special instantiations of GeoMFormer. Extensive experiments are conducted to demonstrate the power of GeoMFormer. All empirical results show that GeoMFormer achieves strong performance on both invariant and equivariant tasks of different types and scales. Code and models will be made publicly available at //github.com/c-tl/GeoMFormer.

Recent advances in discriminative and generative pretraining have yielded geometry estimation models with strong generalization capabilities. While discriminative monocular geometry estimation methods rely on large-scale fine-tuning data to achieve zero-shot generalization, several generative-based paradigms show the potential of achieving impressive generalization performance on unseen scenes by leveraging pre-trained diffusion models and fine-tuning on even a small scale of synthetic training data. Frustratingly, these models are trained with different recipes on different datasets, making it hard to find out the critical factors that determine the evaluation performance. Besides, current geometry evaluation benchmarks have two main drawbacks that may prevent the development of the field, i.e., limited scene diversity and unfavorable label quality. To resolve the above issues, (1) we build fair and strong baselines in a unified codebase for evaluating and analyzing the geometry estimation models; (2) we evaluate monocular geometry estimators on more challenging benchmarks for geometry estimation task with diverse scenes and high-quality annotations. Our results reveal that pre-trained using large data, discriminative models such as DINOv2, can outperform generative counterparts with a small amount of high-quality synthetic data under the same training configuration, which suggests that fine-tuning data quality is a more important factor than the data scale and model architecture. Our observation also raises a question: if simply fine-tuning a general vision model such as DINOv2 using a small amount of synthetic depth data produces SOTA results, do we really need complex generative models for depth estimation? We believe this work can propel advancements in geometry estimation tasks as well as a wide range of downstream applications.

The most effective techniques to detect LLM-generated text rely on inserting a detectable signature -- or watermark -- during the model's decoding process. Most existing watermarking methods require access to the underlying LLM's logits, which LLM API providers are loath to share due to fears of model distillation. As such, these watermarks must be implemented independently by each LLM provider. In this paper, we develop PostMark, a modular post-hoc watermarking procedure in which an input-dependent set of words (determined via a semantic embedding) is inserted into the text after the decoding process has completed. Critically, PostMark does not require logit access, which means it can be implemented by a third party. We also show that PostMark is more robust to paraphrasing attacks than existing watermarking methods: our experiments cover eight baseline algorithms, five base LLMs, and three datasets. Finally, we evaluate the impact of PostMark on text quality using both automated and human assessments, highlighting the trade-off between quality and robustness to paraphrasing. We release our code, outputs, and annotations at //github.com/lilakk/PostMark.

Volume-preserving hyperelastic materials are widely used to model near-incompressible materials such as rubber and soft tissues. However, the numerical simulation of volume-preserving hyperelastic materials is notoriously challenging within this regime due to the non-convexity of the energy function. In this work, we identify the pitfalls of the popular eigenvalue clamping strategy for projecting Hessian matrices to positive semi-definiteness during Newton's method. We introduce a novel eigenvalue filtering strategy for projected Newton's method to stabilize the optimization of Neo-Hookean energy and other volume-preserving variants under high Poisson's ratio (near 0.5) and large initial volume change. Our method only requires a single line of code change in the existing projected Newton framework, while achieving significant improvement in both stability and convergence speed. We demonstrate the effectiveness and efficiency of our eigenvalue projection scheme on a variety of challenging examples and over different deformations on a large dataset.

The ability of CodeLLMs to generate executable and functionally correct code at the repository-level scale remains largely unexplored. We introduce RepoExec, a novel benchmark for evaluating code generation at the repository-level scale. RepoExec focuses on three main aspects: executability, functional correctness through automated test case generation with high coverage rate, and carefully crafted cross-file contexts to accurately generate code. Our work explores a controlled scenario where developers specify necessary code dependencies, challenging the model to integrate these accurately. Experiments show that while pretrained LLMs outperform instruction-tuned models in correctness, the latter excel in utilizing provided dependencies and demonstrating debugging capabilities. We also introduce a new instruction-tuned dataset that focuses on code dependencies and demonstrate that CodeLLMs fine-tuned on our dataset have a better capability to leverage these dependencies effectively. RepoExec aims to provide a comprehensive evaluation of code functionality and alignment with developer intent, paving the way for more reliable and applicable CodeLLMs in real-world scenarios. The dataset and source code can be found at~\url{//github.com/FSoft-AI4Code/RepoExec}.

Generative commonsense reasoning which aims to empower machines to generate sentences with the capacity of reasoning over a set of concepts is a critical bottleneck for text generation. Even the state-of-the-art pre-trained language generation models struggle at this task and often produce implausible and anomalous sentences. One reason is that they rarely consider incorporating the knowledge graph which can provide rich relational information among the commonsense concepts. To promote the ability of commonsense reasoning for text generation, we propose a novel knowledge graph augmented pre-trained language generation model KG-BART, which encompasses the complex relations of concepts through the knowledge graph and produces more logical and natural sentences as output. Moreover, KG-BART can leverage the graph attention to aggregate the rich concept semantics that enhances the model generalization on unseen concept sets. Experiments on benchmark CommonGen dataset verify the effectiveness of our proposed approach by comparing with several strong pre-trained language generation models, particularly KG-BART outperforms BART by 5.80, 4.60, in terms of BLEU-3, 4. Moreover, we also show that the generated context by our model can work as background scenarios to benefit downstream commonsense QA tasks.

With the capability of modeling bidirectional contexts, denoising autoencoding based pretraining like BERT achieves better performance than pretraining approaches based on autoregressive language modeling. However, relying on corrupting the input with masks, BERT neglects dependency between the masked positions and suffers from a pretrain-finetune discrepancy. In light of these pros and cons, we propose XLNet, a generalized autoregressive pretraining method that (1) enables learning bidirectional contexts by maximizing the expected likelihood over all permutations of the factorization order and (2) overcomes the limitations of BERT thanks to its autoregressive formulation. Furthermore, XLNet integrates ideas from Transformer-XL, the state-of-the-art autoregressive model, into pretraining. Empirically, XLNet outperforms BERT on 20 tasks, often by a large margin, and achieves state-of-the-art results on 18 tasks including question answering, natural language inference, sentiment analysis, and document ranking.