Denoising diffusion models have shown great potential in multiple research areas. Existing diffusion-based generative methods on de novo 3D molecule generation face two major challenges. Since majority heavy atoms in molecules allow connections to multiple atoms through single bonds, solely using pair-wise distance to model molecule geometries is insufficient. Therefore, the first one involves proposing an effective neural network as the denoising kernel that is capable to capture complex multi-body interatomic relationships and learn high-quality features. Due to the discrete nature of graphs, mainstream diffusion-based methods for molecules heavily rely on predefined rules and generate edges in an indirect manner. The second challenge involves accommodating molecule generation to diffusion and accurately predicting the existence of bonds. In our research, we view the iterative way of updating molecule conformations in diffusion process is consistent with molecular dynamics and introduce a novel molecule generation method named Geometric-Facilitated Molecular Diffusion (GFMDiff). For the first challenge, we introduce a Dual-Track Transformer Network (DTN) to fully excevate global spatial relationships and learn high quality representations which contribute to accurate predictions of features and geometries. As for the second challenge, we design Geometric-Facilitated Loss (GFLoss) which intervenes the formation of bonds during the training period, instead of directly embedding edges into the latent space. Comprehensive experiments on current benchmarks demonstrate the superiority of GFMDiff.
相關內容
Autoregressive moving average (ARMA) models are frequently used to analyze time series data. Despite the popularity of these models, likelihood-based inference for ARMA models has subtleties that have been previously identified but continue to cause difficulties in widely used data analysis strategies. We provide a summary of parameter estimation via maximum likelihood and discuss common pitfalls that may lead to sub-optimal parameter estimates. We propose a random initialization algorithm for parameter estimation that frequently yields higher likelihoods than traditional maximum likelihood estimation procedures. We then investigate the parameter uncertainty of maximum likelihood estimates, and propose the use of profile confidence intervals as a superior alternative to intervals derived from the Fisher's information matrix. Through a series of simulation studies, we demonstrate the efficacy of our proposed algorithm and the improved nominal coverage of profile confidence intervals compared to the normal approximation based on Fisher's Information.
While a number of knowledge graph representation learning (KGRL) methods have been proposed over the past decade, very few theoretical analyses have been conducted on them. In this paper, we present the first PAC-Bayesian generalization bounds for KGRL methods. To analyze a broad class of KGRL models, we propose a generic framework named ReED (Relation-aware Encoder-Decoder), which consists of a relation-aware message passing encoder and a triplet classification decoder. Our ReED framework can express at least 15 different existing KGRL models, including not only graph neural network-based models such as R-GCN and CompGCN but also shallow-architecture models such as RotatE and ANALOGY. Our generalization bounds for the ReED framework provide theoretical grounds for the commonly used tricks in KGRL, e.g., parameter-sharing and weight normalization schemes, and guide desirable design choices for practical KGRL methods. We empirically show that the critical factors in our generalization bounds can explain actual generalization errors on three real-world knowledge graphs.
Contemporary practices in instruction tuning often hinge on enlarging data scaling without a clear strategy for ensuring data quality, inadvertently introducing noise that may compromise model performance. To address this challenge, we introduce \textsc{Nuggets}, a novel and efficient methodology that leverages one-shot learning to discern and select high-quality instruction data from extensive datasets. \textsc{Nuggets} assesses the potential of individual instruction examples to act as effective one-shot learning instances, thereby identifying those that can significantly improve performance across diverse tasks. \textsc{Nuggets} utilizes a scoring system based on the impact of candidate examples on the perplexity of a diverse anchor set, facilitating the selection of the most advantageous data for instruction tuning. Through comprehensive evaluations on two benchmarks, including MT-Bench and Alpaca-Eval, we show that instruction tuning with the top 1\% of examples curated by \textsc{Nuggets} substantially outperforms conventional methods employing the entire dataset.
In offline reinforcement learning, the challenge of out-of-distribution (OOD) is pronounced. To address this, existing methods often constrain the learned policy through policy regularization. However, these methods often suffer from the issue of unnecessary conservativeness, hampering policy improvement. This occurs due to the indiscriminate use of all actions from the behavior policy that generates the offline dataset as constraints. The problem becomes particularly noticeable when the quality of the dataset is suboptimal. Thus, we propose Adaptive Advantage-guided Policy Regularization (A2PR), obtaining high-advantage actions from an augmented behavior policy combined with VAE to guide the learned policy. A2PR can select high-advantage actions that differ from those present in the dataset, while still effectively maintaining conservatism from OOD actions. This is achieved by harnessing the VAE capacity to generate samples matching the distribution of the data points. We theoretically prove that the improvement of the behavior policy is guaranteed. Besides, it effectively mitigates value overestimation with a bounded performance gap. Empirically, we conduct a series of experiments on the D4RL benchmark, where A2PR demonstrates state-of-the-art performance. Furthermore, experimental results on additional suboptimal mixed datasets reveal that A2PR exhibits superior performance. Code is available at //github.com/ltlhuuu/A2PR.
Integrating multiple generative foundation models, especially those trained on different modalities, into something greater than the sum of its parts poses significant challenges. Two key hurdles are the availability of aligned data (concepts that contain similar meaning but is expressed differently in different modalities), and effectively leveraging unimodal representations in cross-domain generative tasks, without compromising their original unimodal capabilities. We propose Zipper, a multi-tower decoder architecture that addresses these concerns by using cross-attention to flexibly compose multimodal generative models from independently pre-trained unimodal decoders. In our experiments fusing speech and text modalities, we show the proposed architecture performs very competitively in scenarios with limited aligned text-speech data. We also showcase the flexibility of our model to selectively maintain unimodal (e.g., text-to-text generation) generation performance by freezing the corresponding modal tower (e.g. text). In cross-modal tasks such as automatic speech recognition (ASR) where the output modality is text, we show that freezing the text backbone results in negligible performance degradation. In cross-modal tasks such as text-to-speech generation (TTS) where the output modality is speech, we show that using a pre-trained speech backbone results in superior performance to the baseline.
The rapid advancement of neural language models has sparked a new surge of intelligent agent research. Unlike traditional agents, large language model-based agents (LLM agents) have emerged as a promising paradigm for achieving artificial general intelligence (AGI) due to their superior reasoning and generalization capabilities. Effective planning is crucial for the success of LLM agents in real-world tasks, making it a highly pursued topic in the community. Current planning methods typically translate tasks into executable action sequences. However, determining a feasible or optimal sequence for complex tasks at fine granularity, which often requires compositing long chains of heterogeneous actions, remains challenging. This paper introduces Meta-Task Planning (MTP), a zero-shot methodology for collaborative LLM-based multi-agent systems that simplifies complex task planning by decomposing it into a hierarchy of subordinate tasks, or meta-tasks. Each meta-task is then mapped into executable actions. MTP was assessed on two rigorous benchmarks, TravelPlanner and API-Bank. Notably, MTP achieved an average $\sim40\%$ success rate on TravelPlanner, significantly higher than the state-of-the-art (SOTA) baseline ($2.92\%$), and outperforming $LLM_{api}$-4 with ReAct on API-Bank by $\sim14\%$, showing the immense potential of integrating LLM with multi-agent systems.
We present a large-scale study on unsupervised spatiotemporal representation learning from videos. With a unified perspective on four recent image-based frameworks, we study a simple objective that can easily generalize all these methods to space-time. Our objective encourages temporally-persistent features in the same video, and in spite of its simplicity, it works surprisingly well across: (i) different unsupervised frameworks, (ii) pre-training datasets, (iii) downstream datasets, and (iv) backbone architectures. We draw a series of intriguing observations from this study, e.g., we discover that encouraging long-spanned persistency can be effective even if the timespan is 60 seconds. In addition to state-of-the-art results in multiple benchmarks, we report a few promising cases in which unsupervised pre-training can outperform its supervised counterpart. Code is made available at //github.com/facebookresearch/SlowFast
Approaches based on deep neural networks have achieved striking performance when testing data and training data share similar distribution, but can significantly fail otherwise. Therefore, eliminating the impact of distribution shifts between training and testing data is crucial for building performance-promising deep models. Conventional methods assume either the known heterogeneity of training data (e.g. domain labels) or the approximately equal capacities of different domains. In this paper, we consider a more challenging case where neither of the above assumptions holds. We propose to address this problem by removing the dependencies between features via learning weights for training samples, which helps deep models get rid of spurious correlations and, in turn, concentrate more on the true connection between discriminative features and labels. Extensive experiments clearly demonstrate the effectiveness of our method on multiple distribution generalization benchmarks compared with state-of-the-art counterparts. Through extensive experiments on distribution generalization benchmarks including PACS, VLCS, MNIST-M, and NICO, we show the effectiveness of our method compared with state-of-the-art counterparts.
Traffic forecasting is an important factor for the success of intelligent transportation systems. Deep learning models including convolution neural networks and recurrent neural networks have been applied in traffic forecasting problems to model the spatial and temporal dependencies. In recent years, to model the graph structures in the transportation systems as well as the contextual information, graph neural networks (GNNs) are introduced as new tools and have achieved the state-of-the-art performance in a series of traffic forecasting problems. In this survey, we review the rapidly growing body of recent research using different GNNs, e.g., graph convolutional and graph attention networks, in various traffic forecasting problems, e.g., road traffic flow and speed forecasting, passenger flow forecasting in urban rail transit systems, demand forecasting in ride-hailing platforms, etc. We also present a collection of open data and source resources for each problem, as well as future research directions. To the best of our knowledge, this paper is the first comprehensive survey that explores the application of graph neural networks for traffic forecasting problems. We have also created a public Github repository to update the latest papers, open data and source resources.
While existing machine learning models have achieved great success for sentiment classification, they typically do not explicitly capture sentiment-oriented word interaction, which can lead to poor results for fine-grained analysis at the snippet level (a phrase or sentence). Factorization Machine provides a possible approach to learning element-wise interaction for recommender systems, but they are not directly applicable to our task due to the inability to model contexts and word sequences. In this work, we develop two Position-aware Factorization Machines which consider word interaction, context and position information. Such information is jointly encoded in a set of sentiment-oriented word interaction vectors. Compared to traditional word embeddings, SWI vectors explicitly capture sentiment-oriented word interaction and simplify the parameter learning. Experimental results show that while they have comparable performance with state-of-the-art methods for document-level classification, they benefit the snippet/sentence-level sentiment analysis.
小貼士
登錄享
相關主題
注冊地址： 北京市海淀區羊坊店路18號2幢3層301-191