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Graph neural networks have been widely used to represent 3D molecules, which capture molecular attributes and geometric information through various message-passing mechanisms.
This study proposes a novel quaternion message-passing (QMP) module that can be plugged into many existing 3D molecular representation models and enhance their power for distinguishing molecular conformations.
In particular, our QMP module represents the 3D rotations between one chemical bond and its neighbor bonds as a quaternion sequence. 
Then, it aggregates the rotations by the chained Hamilton product of the quaternions. 
The real part of the output quaternion is invariant to the global 3D rotations of molecules but sensitive to the local torsions caused by twisting bonds, providing discriminative information for training molecular conformation representation models. 
In theory, we prove that considering these features enables invariant GNNs to distinguish the conformations caused by bond torsions. 
We encapsulate the QMP module with acceleration, so combining existing models with the QMP requires merely one-line code and little computational cost. 
Experiments on various molecular datasets show that plugging our QMP module into existing invariant GNNs leads to consistent and significant improvements in molecular conformation representation and downstream tasks.

AAAI 2024

A Plug-and-Play Quaternion Message-Passing Module for Molecular Conformation Representation

and temporal reasoning

graph-based machine learning

geometric

bioinformatics

spatial

technical paper

We are pleased to announce the Thirty-Eighth AAAI Conference on Artificial Intelligence (AAAI-24), which will be held in Vancouver, British Columbia at the Vancouver Convention Centre – West Building from 20-27 February, 2024.

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-24 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and a range of other activities to be announced.

We expect for AAAI-24 to be an in-person conference – one author of all accepted papers will be expected to present work in person unless there are exceptional circumstances that prevent this.<br><br><br><br>

In order to access the AAAI-24 event page you need to register [here](https://aaai.org/aaai-conference/registration/)

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. 

Quantum error correction codes (QECC) are a key component for realizing the potential of quantum computing. QECC, as its classical counterpart (ECC), enables the reduction of error rates, by distributing quantum logical information across redundant physical qubits, such that errors can be detected and corrected. In this work, we efficiently train novel \emph{end-to-end} deep quantum error decoders. We resolve the quantum measurement collapse by augmenting syndrome decoding to predict an initial estimate of the system noise, which is then refined iteratively through a deep neural network. The logical error rates calculated over finite fields are directly optimized via a differentiable objective, enabling efficient decoding under the constraints imposed by the code. Finally, our architecture is extended to support faulty syndrome measurement, to allow efficient decoding over repeated syndrome sampling. The proposed method demonstrates the power of neural decoders for QECC by achieving state-of-the-art accuracy, outperforming for small distance topological codes, the existing end-to-end neural and classical decoders, which are often computationally prohibitive.

Deep Quantum Error Correction

Coresets for $k$-means and $k$-median problems yield a small summary of the data, which preserves the clustering cost with respect to any set of $k$ centers. Recently coresets have also been constructed for constrained $k$-means and $k$-median problems. However, the notion of coresets has the drawback that (i) they can only be applied in settings where the input points are allowed to have weights, and (ii) in general metric spaces, the size of the coresets can depend logarithmically on the number of points. The notion of {\em weak coresets}, which have less stringent requirements than coresets,  has been studied in the context of classical $k$-means and $k$-median problems. A weak coreset is a pair $(J,S)$ of subsets of points, where $S$ acts as a summary of the point set and $J$ as a  set of potential centers. This pair satisfies the properties that (i) $S$ is a good summary of the data as long as the $k$ centers are chosen from $J$ only, and (ii) there is a good choice of $k$ centers in $J$ with a cost close to the optimal cost.  We develop this framework, which we call {\em universal weak coresets}, for constrained clustering settings. In conjunction with recent coreset constructions for constrained settings, our designs give greater data compression, are conceptually simpler, and apply to a wide range of constrained $k$-median and $k$-means problems.

Universal Weak Coreset

Decentralized learning has emerged as an alternative method to the popular parameter-server framework which suffers from high communication burden, single-point failure and scalability issues due to the need of a central server.  However, most existing works focus on a single shared model for all workers regardless of the data heterogeneity problem, rendering the resulting model performing poorly on individual workers.  In this work, we propose a novel personalized decentralized learning algorithm named DePRL via shared representations.  Our algorithm  relies on ideas from representation learning theory to learn a low-dimensional global representation collaboratively among all workers in a fully decentralized manner, as well as a user-specific low-dimensional local head leading to a personalized solution for each worker.  We show that DePRL achieves, for the first time, a provable \textit{linear speedup for convergence} with general non-linear representations (i.e., the convergence rate is improved linearly with respect to the number of workers). Experimental results support our theoretical findings showing the superiority of our method in data heterogeneous environments.

DePRL: Achieving Linear Convergence Speedup in Personalized Decentralized Learning with Shared Representations

Imitation learning (IL) has achieved considerable success in solving complex sequential decision-making problems. However, current IL methods mainly assume that the environment for learning policies is the same as the environment for collecting expert datasets. Therefore, these methods may fail to work when there are slight differences between the learning and expert environments, especially for challenging problems with high-dimensional image observations. However, in real-world scenarios, it is rare to have the chance to collect expert trajectories precisely in the target learning environment. To address this challenge, we propose a novel robust imitation learning approach, where we develop an inverse dynamics state representation learning objective to align the expert environment and the learning environment. With the abstract state representation, we design an effective reward function, which thoroughly measures the similarity between behavior data and expert data not only element-wise, but also from the trajectory level. We conduct extensive experiments to evaluate the proposed approach under various visual perturbations and in diverse visual control tasks. Our approach can achieve a near-expert performance in most environments, and significantly outperforms the state-of-the-art visual IL methods and robust IL methods.

Robust Visual Imitation Learning with Inverse Dynamics Representations

In recent years, knowledge graph completion (KGC) models based on pre-trained language model (PLM) have shown promising results. However, the large number of parameters and high computational cost of PLM models pose challenges for their application in downstream tasks. This paper proposes a progressive distillation method based on masked generation features for KGC task, aiming to significantly reduce the complexity of pre-trained models. Specifically, we perform pre-distillation on PLM to obtain high-quality teacher models, and compress the PLM network to obtain multi-grade student models. However, traditional feature distillation suffers from the limitation of having a single representation of information in teacher models. To solve this problem, we propose masked generation of teacher-student features, which contain richer representation information. Furthermore, there is a significant gap in representation ability between teacher and student. Therefore, we design a progressive distillation method to distill student models at each grade level, enabling efficient knowledge transfer from teachers to students. The experimental results demonstrate that the model in the pre-distillation stage surpasses the existing state-of-the-art methods. Furthermore, in the progressive distillation stage, the model significantly reduces the model parameters while maintaining a certain level of performance. Specifically, the model parameters of the lower-grade student model are reduced by 56.7\% compared to the baseline.

Progressive Distillation Based on Masked Generation Feature Method for Knowledge Graph Completion

We present REGLO, a novel methodology for repairing pretrained neural networks to satisfy global robustness and individual fairness properties. A neural network is said to be globally robust with respect to a given input region if and only if all the input points in the region are locally robust. This notion of global robustness also captures the notion of individual fairness as a special case. We prove that any counterexample to a global robustness property must exhibit a corresponding large gradient. For ReLU networks, this result allows us to efficiently identify the linear regions that violate a given global robustness property. By formulating and solving a suitable robust convex optimization problem, REGLO then computes a minimal weight change that will provably repair these violating linear regions. Experimental results demonstrate that REGLO can significantly improve global robustness and individual fairness while maintaining performance across a wide variety of benchmarks.

REGLO: Provable Neural Network Repair for Global Robustness Properties

Diffusion-based generative models have recently exhibited powerful generative performance. However, as many attributes exist in the data distribution and owing to several limitations of sharing the model parameters across all levels of the generation process, it remains challenging to control specific styles for each attribute. To address the above problem, we introduce decoupled denoising diffusion models (DDDMs) with disentangled representations, which can enable effective style transfers for each attribute in generative models. In particular, we apply DDDMs for voice conversion (VC) tasks, tackling the intricate challenge of disentangling and individually transferring each speech attributes such as linguistic information, intonation, and timbre. First, we use a self-supervised representation to disentangle the speech representation. Subsequently, the DDDMs are applied to resynthesize the speech from the disentangled representations for style transfer with respect to each attribute. Moreover, we also propose the prior mixup for robust voice style transfer, which uses the converted representation of the mixed style as a prior distribution for the diffusion models. The experimental results reveal that our method outperforms publicly available VC models. Furthermore, we show that our method provides robust generative performance even when using a smaller model size. Audio samples are available at \url{https://hayeong0.github.io/DDDM-VC-demo/}.

DDDM-VC: Decoupled Denoising Diffusion Models with Disentangled Representation and Prior Mixup for Verified Robust Voice Conversion

In the setting of conference peer review, the conference aims to accept high-quality papers and reject low-quality papers based on noisy review scores. A recent work proposes the isotonic mechanism, which can elicit the ranking of paper qualities from an author with multiple submissions to help improve the conference's decisions. However, the isotonic mechanism relies on the assumption that the author's utility is both an increasing and a convex function with respect to the review score, which is often violated in realistic settings (e.g.~when authors aim to maximize the number of accepted papers). In this paper, we propose a sequential review mechanism that can truthfully elicit the ranking information from authors while only assuming the agent's utility is increasing with respect to the true quality of her accepted papers. The key idea is to review the papers of an author in a sequence based on the provided ranking and conditioning the review of the next paper on the review scores of the previous papers. Advantages of the sequential review mechanism include: 1) eliciting truthful ranking information in a more realistic setting than prior work; 2) reducing the reviewing workload and increasing the average quality of papers being reviewed; 3) incentivizing authors to write fewer papers of higher quality.

Eliciting Honest Information from Authors Using Sequential Review

Learning Nash equilibrium (NE) in complex zero-sum games with multi-agent reinforcement learning (MARL) can be extremely computationally expensive. Curriculum learning is an effective way to accelerate learning, but an under-explored dimension for generating a curriculum is the difficulty-to-learn of the subgames –games induced by starting from a specific state. In this work, we present a novel subgame curriculum learning framework for zero-sum games. It adopts an adaptive initial state distribution by resetting agents to some previously visited states where they can quickly learn to improve performance. Building upon this framework, we derive a subgame selection metric that approximates the squared distance to NE values and further adopt a particle-based state sampler for subgame generation. Integrating these techniques leads to our new algorithm, Subgame Automatic Curriculum Learning (SACL), which is a realization of the subgame curriculum learning framework. SACL can be combined with any MARL algorithm such as MAPPO. Experiments in the particle-world environment and Google Research Football environment show SACL produces much stronger policies than baselines. In the challenging hide-and-seek quadrant environment, SACL produces all four emergent stages and uses only half the samples of MAPPO with self-play. The project website is at https://sites.google.com/view/sacl-neurips.

Accelerate Multi-Agent Reinforcement Learning in Zero-Sum Games with Subgame Curriculum Learning

The large action space is one fundamental obstacle to deploying Reinforcement Learning methods in the real world. The numerous redundant actions will cause the agents to make repeated or invalid attempts, even leading to task failure. Although current algorithms conduct some initial explorations for this issue, they either suffer from rule-based systems or depend on expert demonstrations, which significantly limits their applicability in many real-world settings. In this work, we examine the theoretical analysis of what action can be eliminated in policy optimization and propose a novel redundant action filtering mechanism. Unlike other works, our method constructs the similarity factor by estimating the distance between the state distributions, which requires no prior knowledge. In addition, we combine the modified inverse model to avoid extensive computation in high-dimensional state space. We reveal the underlying structure of action spaces and propose a simple yet efficient redundant action filtering mechanism named No Prior Mask (NPM) based on the above techniques. We show the superior performance of our method by conducting extensive experiments on high-dimensional, pixel-input, and stochastic problems with various action redundancy tasks. Our code is public online at https://github.com/zhongdy15/npm.

A Plug-and-Play Quaternion Message-Passing Module for Molecular Conformation Representation

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Deep Quantum Error Correction

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