LLMs with improved chemical reasoning capabilities in the other two sub-tasks.

Noise in data significantly influences decision-making in the data science process. In fact, it has been shown that noise in data generation processes leads practitioners to find simpler models. However, an open question still remains: what is the degree of model simplification we can expect under different noise levels? In this work, we address this question by investigating the relationship between the amount of noise and model simplicity across various hypothesis spaces, focusing on decision trees and linear models. We formally show that noise acts as an implicit regularizer for several different noise models. Furthermore, we prove that Rashomon sets (sets of near-optimal models) constructed with noisy data tend to contain simpler models than corresponding Rashomon sets with nonnoisy data. Additionally, we show that noise expands the set of "good" features and consequently enlarges the set of models that use at least one good feature. Our work offers theoretical guarantees and practical insights for practitioners and policymakers on whether simple-yet-accurate machine learning models are likely to exist, based on knowledge of noise levels in the data generation process.

In this paper, we propose a novel benchmark, named VastTrack, aiming to facilitate the development of general visual tracking via encompassing abundant classes and videos. VastTrack consists of a few attractive properties: (1) Vast Object Category. In particular, it covers targets from 2,115 categories, significantly surpassing object classes of existing popular benchmarks (e.g., GOT-10k with 563 classes and LaSOT with 70 categories). Through providing such vast object classes, we expect to learn more general object tracking.

Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the molecular structure, including the presence or absence of functional groups.

Large language models (LLMs) have shown increasing capability in problemsolving and decision-making, largely based on the step-by-step chain-of-thought reasoning processes. However, evaluating these reasoning abilities has become increasingly challenging. Existing outcome-based benchmarks are beginning to saturate, becoming less effective in tracking meaningful progress. To address this, we present a process-based benchmark MR-Ben that demands a meta-reasoning skill, where LMs are asked to locate and analyse potential errors in automatically generated reasoning steps. Our meta-reasoning paradigm is especially suited for system-2 slow thinking, mirroring the human cognitive process of carefully examining assumptions, conditions, calculations, and logic to identify mistakes. MR-Ben comprises 5,975 questions curated by human experts across a wide range of subjects, including physics, chemistry, logic, coding, and more. Through our designed metrics for assessing meta-reasoning on this benchmark, we identify interesting limitations and weaknesses of current LLMs (open-source and closed-source models).

The dataset and its Croissant metadata record can be accessed through the Hugging Face Hub. Furthermore, we have made the code for dataset construction, analysis, reproduction of all our experiments, and evaluation of new models available on GitHub under the MIT license. Figure 1 provides an overview of the MassSpecGym infrastructure. We bear all responsibility in case of any violation of rights.

Inspired by the success of foundation models in applications such as ChatGPT, as graph data has been ubiquitous, one can envision the far-reaching impacts that can be brought by Graph Foundation Models (GFMs) with broader applications in the areas such as scientific research, social network analysis, drug discovery, and e-commerce. Despite the significant progress of pre-trained graph neural networks, there haven't been GFMs that can achieve desired performance on various graph-learning-related tasks. Building GFMs may rely on a vocabulary that encodes transferable patterns shared among different tasks and domains. Unlike image and text, defining such transferable patterns for graphs remains an open question. In this paper, we aim to bridge this gap by rethinking the transferable patterns on graphs as computation trees - i.e., tree structures derived from the message-passing process. Based on this insight, we propose a cross-task, crossdomain graph foundation model named GFT, short for Graph Foundation model with transferable Tree vocabulary. By treating computation trees as tokens within the transferable vocabulary, GFT improves model generalization and reduces the risk of negative transfer. The theoretical analyses and extensive experimental studies have demonstrated the transferability of computation trees and shown the effectiveness of GFT across diverse tasks and domains in graph learning.

Fine-tuning on task-specific question-answer pairs is a predominant method for enhancing the performance of instruction-tuned large language models (LLMs) on downstream tasks. However, in certain specialized domains, such as healthcare or harmless content generation, it is nearly impossible to obtain a large volume of high-quality data that matches the downstream distribution. To improve the performance of LLMs in data-scarce domains with domain-mismatched data, we re-evaluated the Transformer architecture and discovered that not all parameter updates during fine-tuning contribute positively to downstream performance. Our analysis reveals that within the self-attention and feed-forward networks, only the fine-tuned attention parameters are particularly beneficial when the training set's distribution does not fully align with the test set. Based on this insight, we propose an effective inference-time intervention method: Training All parameters but Inferring with only Attention (TAIA). We empirically validate TAIA using two general instruction-tuning datasets and evaluate it on seven downstream tasks involving math, reasoning, and knowledge understanding across LLMs of different parameter sizes and fine-tuning techniques. Our comprehensive experiments demonstrate that TAIA achieves superior improvements compared to both the fully fine-tuned model and the base model in most scenarios, with significant performance gains. The high tolerance of TAIA to data mismatches makes it resistant to jailbreaking tuning and enhances specialized tasks using general data. Code is available in https://github.com/pixas/TAIA_LLM.

Bayesian optimisation for real-world problems is often performed interactively with human experts, and integrating their domain knowledge is key to accelerate the optimisation process. We consider a setup where experts provide advice on the next query point through binary accept/reject recommendations (labels). Experts' labels are often costly, requiring efficient use of their efforts, and can at the same time be unreliable, requiring careful adjustment of the degree to which any expert is trusted. We introduce the first principled approach that provides two key guarantees.

Vision language models (VLMs) have achieved impressive progress in diverse applications, becoming a prevalent research direction. In this paper, we build FIRE, a feedback-refinement dataset, consisting of 1.1M multi-turn conversations that are derived from 27 source datasets, empowering VLMs to spontaneously refine their responses based on user feedback across diverse tasks. To scale up the data collection, FIRE is collected in two components: FIRE-100K and FIRE-1M, where FIRE-100K is generated by GPT-4V, and FIRE-1M is freely generated via models trained on FIRE-100K. Then, we build FIRE-Bench, a benchmark to comprehensively evaluate the feedback-refining capability of VLMs, which contains 11K feedback-refinement conversations as the test data, two evaluation settings, and a model to provide feedback for VLMs. We develop the FIRE-LLaVA model by fine-tuning LLaVA on FIRE-100K and FIRE-1M, which shows remarkable feedback-refining capability on FIRE-Bench and outperforms untrained VLMs by 50%, making more efficient user-agent interactions and underscoring the significance of the FIRE dataset.