Emulated Disalignment: Safety Alignment for Large Language Models May Backfire!

Large language models (LLMs) need to undergo safety alignment to ensure safe conversations with humans. However, in this work, we introduce an inference-time attack framework, demonstrating that safety alignment can also unintentionally facilitate harmful outcomes under adversarial manipulation. This framework, named Emulated Disalignment (ED), adversely combines a pair of open-source pre-trained and safety-aligned language models in the output space to produce a harmful language model without additional training. Our experiments with ED across three datasets and four model families (Llama-1, Llama-2, Mistral, and Alpaca) show that ED doubles the harmfulness of pre-trained models and outperforms strong baselines, achieving the highest harmful rate in 43 out of 48 evaluation subsets by a large margin. Crucially, our findings highlight the importance of reevaluating the practice of open-sourcing language models even after safety alignment.

FiT: Flexible Vision Transformer for Diffusion Model

Nature is infinitely resolution-free. In the context of this reality, existing diffusion models, such as Diffusion Transformers, often face challenges when processing image resolutions outside of their trained domain. To overcome this limitation, we present the Flexible Vision Transformer (FiT), a transformer architecture specifically designed for generating images with unrestricted resolutions and aspect ratios. Unlike traditional methods that perceive images as static-resolution grids, FiT conceptualizes images as sequences of dynamically-sized tokens. This perspective enables a flexible training strategy that effortlessly adapts to diverse aspect ratios during both training and inference phases, thus promoting resolution generalization and eliminating biases induced by image cropping. Enhanced by a meticulously adjusted network structure and the integration of training-free extrapolation techniques, FiT exhibits remarkable flexibility in resolution extrapolation generation. Comprehensive experiments demonstrate the exceptional performance of FiT across a broad range of resolutions, showcasing its effectiveness both within and beyond its training resolution distribution. Repository available at https://github.com/whlzy/FiT.

Self-consistent Validation for Machine Learning Electronic Structure

Machine learning has emerged as a significant approach to efficiently tackle electronic structure problems. Despite its potential, there is less guarantee for the model to generalize to unseen data that hinders its application in real-world scenarios. To address this issue, a technique has been proposed to estimate the accuracy of the predictions. This method integrates machine learning with self-consistent field methods to achieve both low validation cost and interpret-ability. This, in turn, enables exploration of the model's ability with active learning and instills confidence in its integration into real-world studies.

Revealing Decurve Flows for Generalized Graph Propagation

This study addresses the limitations of the traditional analysis of message-passing, central to graph learning, by defining {\em \textbf{generalized propagation}} with directed and weighted graphs. The significance manifest in two ways. \textbf{Firstly}, we propose {\em Generalized Propagation Neural Networks} (\textbf{GPNNs}), a framework that unifies most propagation-based graph neural networks. By generating directed-weighted propagation graphs with adjacency function and connectivity function, GPNNs offer enhanced insights into attention mechanisms across various graph models. We delve into the trade-offs within the design space with empirical experiments and emphasize the crucial role of the adjacency function for model expressivity via theoretical analysis. \textbf{Secondly}, we propose the {\em Continuous Unified Ricci Curvature} (\textbf{CURC}), an extension of celebrated {\em Ollivier-Ricci Curvature} for directed and weighted graphs. Theoretically, we demonstrate that CURC possesses continuity, scale invariance, and a lower bound connection with the Dirichlet isoperimetric constant validating bottleneck analysis for GPNNs. We include a preliminary exploration of learned propagation patterns in datasets, a first in the field. We observe an intriguing ``{\em \textbf{decurve flow}}'' - a curvature reduction during training for models with learnable propagation, revealing the evolution of propagation over time and a deeper connection to over-smoothing and bottleneck trade-off.

ChemLLM: A Chemical Large Language Model

Large language models (LLMs) have made impressive progress in chemistry applications, including molecular property prediction, molecular generation, experimental protocol design, etc. However, the community lacks a dialogue-based model specifically designed for chemistry. The challenge arises from the fact that most chemical data and scientific knowledge are primarily stored in structured databases, and the direct use of these structured data compromises the model's ability to maintain coherent dialogue. To tackle this issue, we develop a novel template-based instruction construction method that transforms structured knowledge into plain dialogue, making it suitable for language model training. By leveraging this approach, we develop ChemLLM, the first large language model dedicated to chemistry, capable of performing various tasks across chemical disciplines with smooth dialogue interaction. ChemLLM beats GPT-3.5 on all three principal tasks in chemistry, i.e., name conversion, molecular caption, and reaction prediction, and surpasses GPT-4 on two of them. Remarkably, ChemLLM also shows exceptional adaptability to related mathematical and physical tasks despite being trained mainly on chemical-centric corpora. Furthermore, ChemLLM demonstrates proficiency in specialized NLP tasks within chemistry, such as literature translation and cheminformatic programming. ChemLLM opens up a new avenue for exploration within chemical studies, while our method of integrating structured chemical knowledge into dialogue systems sets a new frontier for developing LLMs across various scientific fields. Codes, Datasets, and Model weights are publicly accessible at hf.co/AI4Chem/ChemLLM-7B-Chat.

CasCast: Skillful High-resolution Precipitation Nowcasting via Cascaded Modelling

Precipitation nowcasting based on radar data plays a crucial role in extreme weather prediction and has broad implications for disaster management. Despite progresses have been made based on deep learning, two key challenges of precipitation nowcasting are not well-solved: (i) the modeling of complex precipitation system evolutions with different scales, and (ii) accurate forecasts for extreme precipitation. In this work, we propose CasCast, a cascaded framework composed of a deterministic and a probabilistic part to decouple the predictions for mesoscale precipitation distributions and small-scale patterns. Then, we explore training the cascaded framework at the high resolution and conducting the probabilistic modeling in a low dimensional latent space with a frame-wise-guided diffusion transformer for enhancing the optimization of extreme events while reducing computational costs. Extensive experiments on three benchmark radar precipitation datasets show that CasCast achieves competitive performance. Especially, CasCast significantly surpasses the baseline (up to +91.8%) for regional extreme-precipitation nowcasting.

Integration of cognitive tasks into artificial general intelligence test for large models

During the evolution of large models, performance evaluation is necessarily performed on the intermediate models to assess their capabilities, and on the well-trained model to ensure safety before practical application. However, current model evaluations mainly rely on specific tasks and datasets, lacking a united framework for assessing the multidimensional intelligence of large models. In this perspective, we advocate for a comprehensive framework of artificial general intelligence (AGI) test, aimed at fulfilling the testing needs of large language models and multi-modal large models with enhanced capabilities. The AGI test framework bridges cognitive science and natural language processing to encompass the full spectrum of intelligence facets, including crystallized intelligence, a reflection of amassed knowledge and experience; fluid intelligence, characterized by problem-solving and adaptive reasoning; social intelligence, signifying comprehension and adaptation within multifaceted social scenarios; and embodied intelligence, denoting the ability to interact with its physical environment. To assess the multidimensional intelligence of large models, the AGI test consists of a battery of well-designed cognitive tests adopted from human intelligence tests, and then naturally encapsulates into an immersive virtual community. We propose that the complexity of AGI testing tasks should increase commensurate with the advancements in large models. We underscore the necessity for the interpretation of test results to avoid false negatives and false positives. We believe that cognitive science-inspired AGI tests will effectively guide the targeted improvement of large models in specific dimensions of intelligence and accelerate the integration of large models into human society.

Point Cloud Matters: Rethinking the Impact of Different Observation Spaces on Robot Learning

In this study, we explore the influence of different observation spaces on robot learning, focusing on three predominant modalities: RGB, RGB-D, and point cloud. Through extensive experimentation on over 17 varied contact-rich manipulation tasks, conducted across two benchmarks and simulators, we have observed a notable trend: point cloud-based methods, even those with the simplest designs, frequently surpass their RGB and RGB-D counterparts in performance. This remains consistent in both scenarios: training from scratch and utilizing pretraining. Furthermore, our findings indicate that point cloud observations lead to improved policy zero-shot generalization in relation to various geometry and visual clues, including camera viewpoints, lighting conditions, noise levels and background appearance. The outcomes suggest that 3D point cloud is a valuable observation modality for intricate robotic tasks. We will open-source all our codes and checkpoints, hoping that our insights can help design more generalizable and robust robotic models.

ExtremeCast: Boosting Extreme Value Prediction for Global Weather Forecast

Data-driven weather forecast based on machine learning (ML) has experienced rapid development and demonstrated superior performance in the global medium-range forecast compared to traditional physics-based dynamical models. However, most of these ML models struggle with accurately predicting extreme weather, which is closely related to the extreme value prediction. Through mathematical analysis, we prove that the use of symmetric losses, such as the Mean Squared Error (MSE), leads to biased predictions and underestimation of extreme values. To address this issue, we introduce Exloss, a novel loss function that performs asymmetric optimization and highlights extreme values to obtain accurate extreme weather forecast. Furthermore, we introduce a training-free extreme value enhancement strategy named ExEnsemble, which increases the variance of pixel values and improves the forecast robustness. Combined with an advanced global weather forecast model, extensive experiments show that our solution can achieve state-of-the-art performance in extreme weather prediction, while maintaining the overall forecast accuracy comparable to the top medium-range forecast models.

A Comprehensive Survey on 3D Content Generation

Recent years have witnessed remarkable advances in artificial intelligence generated content(AIGC), with diverse input modalities, e.g., text, image, video, audio and 3D. The 3D is the most close visual modality to real-world 3D environment and carries enormous knowledge. The 3D content generation shows both academic and practical values while also presenting formidable technical challenges. This review aims to consolidate developments within the burgeoning domain of 3D content generation. Specifically, a new taxonomy is proposed that categorizes existing approaches into three types: 3D native generative methods, 2D prior-based 3D generative methods, and hybrid 3D generative methods. The survey covers approximately 60 papers spanning the major techniques. Besides, we discuss limitations of current 3D content generation techniques, and point out open challenges as well as promising directions for future work. Accompanied with this survey, we have established a project website where the resources on 3D content generation research are provided. The project page is available at https://github.com/hitcslj/Awesome-AIGC-3D.