Identifying Semantic Component for Robust Molecular Property Prediction

Although graph neural networks have achieved great success in the task of molecular property prediction in recent years, their generalization ability under out-of-distribution (OOD) settings is still under-explored. Different from existing methods that learn discriminative representations for prediction, we propose a generative model with semantic-components identifiability, named SCI. We demonstrate that the latent variables in this generative model can be explicitly identified into semantic-relevant (SR) and semantic-irrelevant (SI) components, which contributes to better OOD generalization by involving minimal change properties of causal mechanisms. Specifically, we first formulate the data generation process from the atom level to the molecular level, where the latent space is split into SI substructures, SR substructures, and SR atom variables. Sequentially, to reduce misidentification, we restrict the minimal changes of the SR atom variables and add a semantic latent substructure regularization to mitigate the variance of the SR substructure under augmented domain changes. Under mild assumptions, we prove the block-wise identifiability of the SR substructure and the comment-wise identifiability of SR atom variables. Experimental studies achieve state-of-the-art performance and show general improvement on 21 datasets in 3 mainstream benchmarks. Moreover, the visualization results of the proposed SCI method provide insightful case studies and explanations for the prediction results. The code is available at: https://github.com/DMIRLAB-Group/SCI.

The NeurIPS 2022 Neural MMO Challenge: A Massively Multiagent Competition with Specialization and Trade

In this paper, we present the results of the NeurIPS-2022 Neural MMO Challenge, which attracted 500 participants and received over 1,600 submissions. Like the previous IJCAI-2022 Neural MMO Challenge, it involved agents from 16 populations surviving in procedurally generated worlds by collecting resources and defeating opponents. This year's competition runs on the latest v1.6 Neural MMO, which introduces new equipment, combat, trading, and a better scoring system. These elements combine to pose additional robustness and generalization challenges not present in previous competitions. This paper summarizes the design and results of the challenge, explores the potential of this environment as a benchmark for learning methods, and presents some practical reinforcement learning training approaches for complex tasks with sparse rewards. Additionally, we have open-sourced our baselines, including environment wrappers, benchmarks, and visualization tools for future research.

Generalizing Nonlinear ICA Beyond Structural Sparsity

Nonlinear independent component analysis (ICA) aims to uncover the true latent sources from their observable nonlinear mixtures. Despite its significance, the identifiability of nonlinear ICA is known to be impossible without additional assumptions. Recent advances have proposed conditions on the connective structure from sources to observed variables, known as Structural Sparsity, to achieve identifiability in an unsupervised manner. However, the sparsity constraint may not hold universally for all sources in practice. Furthermore, the assumptions of bijectivity of the mixing process and independence among all sources, which arise from the setting of ICA, may also be violated in many real-world scenarios. To address these limitations and generalize nonlinear ICA, we propose a set of new identifiability results in the general settings of undercompleteness, partial sparsity and source dependence, and flexible grouping structures. Specifically, we prove identifiability when there are more observed variables than sources (undercomplete), and when certain sparsity and/or source independence assumptions are not met for some changing sources. Moreover, we show that even in cases with flexible grouping structures (e.g., part of the sources can be divided into irreducible independent groups with various sizes), appropriate identifiability results can also be established. Theoretical claims are supported empirically on both synthetic and real-world datasets.

Temporally Disentangled Representation Learning under Unknown Nonstationarity

In unsupervised causal representation learning for sequential data with time-delayed latent causal influences, strong identifiability results for the disentanglement of causally-related latent variables have been established in stationary settings by leveraging temporal structure. However, in nonstationary setting, existing work only partially addressed the problem by either utilizing observed auxiliary variables (e.g., class labels and/or domain indexes) as side information or assuming simplified latent causal dynamics. Both constrain the method to a limited range of scenarios. In this study, we further explored the Markov Assumption under time-delayed causally related process in nonstationary setting and showed that under mild conditions, the independent latent components can be recovered from their nonlinear mixture up to a permutation and a component-wise transformation, without the observation of auxiliary variables. We then introduce NCTRL, a principled estimation framework, to reconstruct time-delayed latent causal variables and identify their relations from measured sequential data only. Empirical evaluations demonstrated the reliable identification of time-delayed latent causal influences, with our methodology substantially outperforming existing baselines that fail to exploit the nonstationarity adequately and then, consequently, cannot distinguish distribution shifts.

Identifiable Latent Polynomial Causal Models Through the Lens of Change

Causal representation learning aims to unveil latent high-level causal representations from observed low-level data. One of its primary tasks is to provide reliable assurance of identifying these latent causal models, known as identifiability. A recent breakthrough explores identifiability by leveraging the change of causal influences among latent causal variables across multiple environments \citep{liu2022identifying}. However, this progress rests on the assumption that the causal relationships among latent causal variables adhere strictly to linear Gaussian models. In this paper, we extend the scope of latent causal models to involve nonlinear causal relationships, represented by polynomial models, and general noise distributions conforming to the exponential family. Additionally, we investigate the necessity of imposing changes on all causal parameters and present partial identifiability results when part of them remains unchanged. Further, we propose a novel empirical estimation method, grounded in our theoretical finding, that enables learning consistent latent causal representations. Our experimental results, obtained from both synthetic and real-world data, validate our theoretical contributions concerning identifiability and consistency.

Subspace Identification for Multi-Source Domain Adaptation

Multi-source domain adaptation (MSDA) methods aim to transfer knowledge from multiple labeled source domains to an unlabeled target domain. Although current methods achieve target joint distribution identifiability by enforcing minimal changes across domains, they often necessitate stringent conditions, such as an adequate number of domains, monotonic transformation of latent variables, and invariant label distributions. These requirements are challenging to satisfy in real-world applications. To mitigate the need for these strict assumptions, we propose a subspace identification theory that guarantees the disentanglement of domain-invariant and domain-specific variables under less restrictive constraints regarding domain numbers and transformation properties, thereby facilitating domain adaptation by minimizing the impact of domain shifts on invariant variables. Based on this theory, we develop a Subspace Identification Guarantee (SIG) model that leverages variational inference. Furthermore, the SIG model incorporates class-aware conditional alignment to accommodate target shifts where label distributions change with the domains. Experimental results demonstrate that our SIG model outperforms existing MSDA techniques on various benchmark datasets, highlighting its effectiveness in real-world applications.

Towards Realistic Zero-Shot Classification via Self Structural Semantic Alignment

Large-scale pre-trained Vision Language Models (VLMs) have proven effective for zero-shot classification. Despite the success, most traditional VLMs-based methods are restricted by the assumption of partial source supervision or ideal vocabularies, which rarely satisfy the open-world scenario. In this paper, we aim at a more challenging setting, Realistic Zero-Shot Classification, which assumes no annotation but instead a broad vocabulary. To address this challenge, we propose the Self Structural Semantic Alignment (S^3A) framework, which extracts the structural semantic information from unlabeled data while simultaneously self-learning. Our S^3A framework adopts a unique Cluster-Vote-Prompt-Realign (CVPR) algorithm, which iteratively groups unlabeled data to derive structural semantics for pseudo-supervision. Our CVPR process includes iterative clustering on images, voting within each cluster to identify initial class candidates from the vocabulary, generating discriminative prompts with large language models to discern confusing candidates, and realigning images and the vocabulary as structural semantic alignment. Finally, we propose to self-learn the CLIP image encoder with both individual and structural semantic alignment through a teacher-student learning strategy. Our comprehensive experiments across various generic and fine-grained benchmarks demonstrate that the S^3A method offers substantial improvements over existing VLMs-based approaches, achieving a more than 15% accuracy improvement over CLIP on average. Our codes, models, and prompts are publicly released at https://github.com/sheng-eatamath/S3A.

Tem-adapter: Adapting Image-Text Pretraining for Video Question Answer

Video-language pre-trained models have shown remarkable success in guiding video question-answering (VideoQA) tasks. However, due to the length of video sequences, training large-scale video-based models incurs considerably higher costs than training image-based ones. This motivates us to leverage the knowledge from image-based pretraining, despite the obvious gaps between image and video domains. To bridge these gaps, in this paper, we propose Tem-Adapter, which enables the learning of temporal dynamics and complex semantics by a visual Temporal Aligner and a textual Semantic Aligner. Unlike conventional pretrained knowledge adaptation methods that only concentrate on the downstream task objective, the Temporal Aligner introduces an extra language-guided autoregressive task aimed at facilitating the learning of temporal dependencies, with the objective of predicting future states based on historical clues and language guidance that describes event progression. Besides, to reduce the semantic gap and adapt the textual representation for better event description, we introduce a Semantic Aligner that first designs a template to fuse question and answer pairs as event descriptions and then learns a Transformer decoder with the whole video sequence as guidance for refinement. We evaluate Tem-Adapter and different pre-train transferring methods on two VideoQA benchmarks, and the significant performance improvement demonstrates the effectiveness of our method.

Generalized Independent Noise Condition for Estimating Causal Structure with Latent Variables

We investigate the challenging task of learning causal structure in the presence of latent variables, including locating latent variables and determining their quantity, and identifying causal relationships among both latent and observed variables. To address this, we propose a Generalized Independent Noise (GIN) condition for linear non-Gaussian acyclic causal models that incorporate latent variables, which establishes the independence between a linear combination of certain measured variables and some other measured variables. Specifically, for two observed random vectors $\bf{Y}$ and $\bf{Z}$, GIN holds if and only if $\omega^{\intercal}\mathbf{Y}$ and $\mathbf{Z}$ are independent, where $\omega$ is a non-zero parameter vector determined by the cross-covariance between $\mathbf{Y}$ and $\mathbf{Z}$. We then give necessary and sufficient graphical criteria of the GIN condition in linear non-Gaussian acyclic causal models. Roughly speaking, GIN implies the existence of an exogenous set $\mathcal{S}$ relative to the parent set of $\mathbf{Y}$ (w.r.t. the causal ordering), such that $\mathcal{S}$ d-separates $\mathbf{Y}$ from $\mathbf{Z}$. Interestingly, we find that the independent noise condition (i.e., if there is no confounder, causes are independent of the residual derived from regressing the effect on the causes) can be seen as a special case of GIN. With such a connection between GIN and latent causal structures, we further leverage the proposed GIN condition, together with a well-designed search procedure, to efficiently estimate Linear, Non-Gaussian Latent Hierarchical Models (LiNGLaHs), where latent confounders may also be causally related and may even follow a hierarchical structure. We show that the underlying causal structure of a LiNGLaH is identifiable in light of GIN conditions under mild assumptions. Experimental results show the effectiveness of the proposed approach.

Causal-learn: Causal Discovery in Python

Causal discovery aims at revealing causal relations from observational data, which is a fundamental task in science and engineering. We describe $\textit{causal-learn}$, an open-source Python library for causal discovery. This library focuses on bringing a comprehensive collection of causal discovery methods to both practitioners and researchers. It provides easy-to-use APIs for non-specialists, modular building blocks for developers, detailed documentation for learners, and comprehensive methods for all. Different from previous packages in R or Java, $\textit{causal-learn}$ is fully developed in Python, which could be more in tune with the recent preference shift in programming languages within related communities. The library is available at https://github.com/py-why/causal-learn.