Geometric deep learning (GDL) has gained significant attention in scientific fields, for its proficiency in modeling data with intricate geometric structures. Yet, very few works have delved into its capability of tackling the distribution shift problem, a prevalent challenge in many applications.To bridge this gap, we propose GeSS, a comprehensive benchmark designed for evaluating the performance of GDL models in scientific scenarios with distribution shifts.Our evaluation datasets cover diverse scientific domains from particle physics, materials science to biochemistry, and encapsulate a broad spectrum of distribution shifts including conditional, covariate, and concept shifts. Furthermore, we study three levels of information access from the out-of-distribution (OOD) test data, including no OOD information, only unlabeled OOD data, and OOD data with a few labels. Overall, our benchmark results in 30 different experiment settings, and evaluates 3 GDL backbones and 11 learning algorithms in each setting. A thorough analysis of the evaluation results is provided, poised to illuminate insights for GDL researchers and domain practitioners who are to use GDL in their applications.

In tabular prediction tasks, tree-based models combined with automated feature engineering methods often outperform deep learning approaches that rely on learned representations. While these feature engineering techniques are effective, they typically depend on a pre-defined search space and primarily use validation scores for feature selection, thereby missing valuable insights from previous experiments.To address these limitations, we propose a novel tabular learning framework that utilizes large language models (LLMs), termed Optimizing Column feature generator with decision Tree reasoning (OCTree). Our key idea is to leverage the reasoning capabilities of LLMs to identify effective feature generation rules without manually specifying the search space and provide language-based reasoning information highlighting past experiments as feedback for iterative rule improvements. We use decision trees to convey this reasoning information, as they can be easily represented in natural language, effectively providing knowledge from prior experiments (i.e., the impact of the generated features on performance) to the LLMs. Our empirical results demonstrate that OCTree consistently enhances the performance of various prediction models across diverse benchmarks, outperforming competing automated feature engineering methods.

While the Transformer architecture has achieved remarkable success across various domains, a thorough theoretical foundation explaining its optimization dynamics is yet to be fully developed. In this study, we aim to bridge this understanding gap by answering the following two core questions: (1) Which types of Transformer architectures allow Gradient Descent (GD) to achieve guaranteed convergence?

A common source of anxiety for the computational neuroscience student is the question "will my recurrent neural network (RNN) model finally learn that task?".

Bi-level optimizaiton (BO) has become a fundamental mathematical framework for addressing hierarchical machine learning problems.As deep learning models continue to grow in size, the demand for scalable bi-level optimization has become increasingly critical.Traditional gradient-based bi-level optimizaiton algorithms, due to their inherent characteristics, are ill-suited to meet the demands of large-scale applications.In this paper, we introduce **F**orward **G**radient **U**nrolling with **F**orward **G**radient, abbreviated as **$($FG$)^2$U**, which achieves an unbiased stochastic approximation of the meta gradient for bi-level optimizaiton.$($FG$)^2$U

With the rapid development of large language models (LLMs) and ever-evolving practical requirements, finding an efficient and effective alignment method has never been more critical. However, the tension between the complexity of current alignment methods and the need for rapid iteration in deployment scenarios necessitates the development of a model-agnostic alignment approach that can operate under these constraints. In this paper, we introduce Aligner, a novel and simple alignment paradigm that learns the correctional residuals between preferred and dispreferred answers using a small model. Designed as a model-agnostic, plug-and-play module, Aligner can be directly applied to various open-source and API-based models with only one-off training, making it suitable for rapid iteration. Notably, Aligner can be applied to any powerful, large-scale upstream models. Moreover, it can even iteratively bootstrap the upstream models using corrected responses as synthetic human preference data, breaking through the model's performance ceiling. Our experiments demonstrate performance improvements by deploying the same Aligner model across 11 different LLMs, evaluated on the 3H dimensions (helpfulness, harmlessness, and honesty). Specifically, Aligner-7B has achieved an average improvement of 68.9% in helpfulness and 22.8% in harmlessness across the tested LLMs while also effectively reducing hallucination. In the Alpaca-Eval leaderboard, stacking Aligner-2B on GPT-4 Turbo improved its LC Win Rate from 55.0% to 58.3%, surpassing GPT-4 Omni's 57.5% Win Rate (community report).

The majority of language model training builds on imitation learning. It covers pretraining, supervised fine-tuning, and affects the starting conditions for reinforcement learning from human feedback (RLHF). The simplicity and scalability of maximum likelihood estimation (MLE) for next token prediction led to its role as predominant paradigm. However, the broader field of imitation learning can more effectively utilize the sequential structure underlying autoregressive generation. We focus on investigating the inverse reinforcement learning (IRL) perspective to imitation, extracting rewards and directly optimizing sequences instead of individual token likelihoods and evaluate its benefits for fine-tuning large language models. We provide a new angle, reformulating inverse soft-Q-learning as a temporal difference regularized extension of MLE. This creates a principled connection between MLE and IRL and allows trading off added complexity with increased performance and diversity of generations in the supervised fine-tuning (SFT) setting. We find clear advantages for IRL-based imitation, in particular for retaining diversity while maximizing task performance, rendering IRL a strong alternative on fixed SFT datasets even without online data generation. Our analysis of IRL-extracted reward functions further indicates benefits for more robust reward functions via tighter integration of supervised and preference-based LLM post-training.

Data analysis is a crucial analytical process essential for deriving insights from real-world databases. As shown in Figure 1, the need for data analysis typically arises from specific application scenarios, and requires diverse reasoning skills including mathematical reasoning, logical reasoning, and strategic reasoning. Existing work often focus on simple factual retrieval or arithmetic resolutions and thus are insufficient for addressing complex real-world queries. This work aims to propose new resources and benchmarks on this crucial yet challenging and under-explored task. Due to the prohibitively high cost of collecting expert annotations, we use large language models (LLMs) enhanced by code generation to automatically generate high-quality data analysis, which will later be refined by human annotators.

Instruction tuning improves the reasoning abilities of large language models (LLMs), with data quality and scalability being the crucial factors. Most instruction tuning data come from human crowd-sourcing or GPT-4 distillation. We propose a paradigm to efficiently harvest 10 million naturally existing instruction data from the pre-training web corpus to enhance LLM reasoning. Our approach involves (1) recalling relevant documents, (2) extracting instruction-response pairs, and (3) refining the extracted pairs using open-source LLMs. Fine-tuning base LLMs on this dataset, we build MAmmoTH2 models, which significantly boost performance on reasoning benchmarks.

Intervention Target Estimation (ITE) is vital for both understanding and decision-making in complex systems, yet it remains underexplored. Current ITE methods are hampered by their inability to learn from distinct intervention instances collaboratively and to incorporate rich insights from labeled data, which leads to inefficiencies such as the need for re-estimation of intervention targets with minor data changes or alterations in causal graphs. In this paper, we propose DeepITE, an innovative deep learning framework designed around a variational graph autoencoder. DeepITE can concurrently learn from both unlabeled and labeled data with different intervention targets and causal graphs, harnessing correlated information in a self or semi-supervised manner. The model's inference capabilities allow for the immediate identification of intervention targets on unseen samples and novel causal graphs, circumventing the need for retraining. Our extensive testing confirms that DeepITE not only surpasses 13 baseline methods in the Recall@k metric but also demonstrates expeditious inference times, particularly on large graphs. Moreover, incorporating a modest fraction of labeled data (5-10\%) substantially enhances DeepITE's performance, further solidifying its practical applicability. Our source code is available at https://github.com/alipay/DeepITE.