Canada

Predicting chemical reaction yields is pivotal for efficient chemical synthesis, an area that focuses on the creation of novel compounds for diverse uses. 
Yield prediction demands accurate representations of reactions for forecasting practical transformation rates. Yet, the uncertainty issues broadcasting in real-world situations prohibit current models to excel in this task owing to the high sensitivity of yield activities and the uncertainty in yield measurements.  Existing models often utilize single-modal feature representations, such as molecular fingerprints, SMILES sequences, or molecular graphs, which is not sufficient to capture the complex interactions and dynamic behavior of molecules in reactions. In this paper, we present an advanced \underline{U}ncertainty-\underline{A}ware \underline{M}ultimodal model (UAM) to tackle these challenges. Our approach seamlessly integrates data sources from multiple modalities by encompassing sequence representations, molecular graphs, and expert-defined chemical reaction features for a comprehensive representation of reactions. Additionally, we address both the model and data-based uncertainty, refining the model&#39;s predictive capability. Extensive experiments on three datasets, including two high throughput experiment (HTE) datasets and one chemist-constructed Amide coupling reaction dataset, demonstrate that UAM outperforms the state-of-the-art methods. The code and used datasets are available at \url{https://github.com/jychen229/Multimodal-reaction-yield-prediction}.

AAAI 2024

Uncertainty-Aware Yield Prediction with Multimodal Molecular Features

multimedia & multimodal data; natural sciences

data mining & knowledge management; mining of visual

Predicting chemical reaction yields is pivotal for efficient chemical synthesis, an area that focuses on the creation of novel compounds for diverse uses. 
Yield prediction demands accurate representations of reactions for forecasting practical transformation rates. Yet, the uncertainty issues broadcasting in real-world situations prohibit current models to excel in this task owing to the high sensitivity of yield activities and the uncertainty in yield measurements.  Existing models often utilize single-modal feature representations, such as molecular fingerprints, SMILES sequences, or molecular graphs, which is not sufficient to capture the complex interactions and dynamic behavior of molecules in reactions. In this paper, we present an advanced \underline{U}ncertainty-\underline{A}ware \underline{M}ultimodal model (UAM) to tackle these challenges. Our approach seamlessly integrates data sources from multiple modalities by encompassing sequence representations, molecular graphs, and expert-defined chemical reaction features for a comprehensive representation of reactions. Additionally, we address both the model and data-based uncertainty, refining the model's predictive capability. Extensive experiments on three datasets, including two high throughput experiment (HTE) datasets and one chemist-constructed Amide coupling reaction dataset, demonstrate that UAM outperforms the state-of-the-art methods. The code and used datasets are available at \url{https://github.com/jychen229/Multimodal-reaction-yield-prediction}.

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. 

Distributed optimization in resource constrained devices demands both communication efficiency and fast convergence rates. Newton-type methods are getting preferable due to their superior convergence rates compared to the first-order methods. In this paper, we study a new problem in regard to the second-order distributed optimization over unreliable networks. The working devices are power-limited or operate in unfavorable wireless channels, experiencing packet losses during their uplink transmission to the server. Our scenario is very common in real-world and leads to instability of classical distributed optimization methods especially the second-order methods because of their sensitivity to the imprecision of local Hessian matrices. To achieve robustness to high packet loss, communication efficiency and fast convergence rates, we propose a novel distributed second-order method, called RED-New Packet loss Resilient Distributed Approximate Newton. Each iteration of RED-New comprises two rounds of light-weight and lossy transmissions, in which the server aggregates the local information with a new developed scaling strategy. We prove the linear-quadratic convergence rate of RED-New. Experimental results demonstrate its advantage over first-order and second-order baselines, and its tolerance to packet loss rate ranging from 5% to 40%.

Communication Efficient Distributed Newton Method over Unreliable Networks

The recent criticisms of the robustness of post hoc model approximation explanation methods (like LIME and SHAP) have led to the rise of model-precise abductive explanations. For each data point, abductive explanations provide a minimal subset of features that are sufficient to generate the outcome. While theoretically sound and rigorous, abductive explanations suffer from a major issue --- there can be several valid abductive explanations for the same data point. In such cases, providing a single abductive explanation can be insufficient; on the other hand, providing all valid abductive explanations can be incomprehensible due to their size. In this work, we solve this issue by aggregating the many possible abductive explanations into feature importance scores. We propose three aggregation methods: two based on power indices from cooperative game theory and a third based on a well-known measure of causal strength. We characterize these three methods axiomatically, showing that each of them uniquely satisfies a set of desirable properties. We also evaluate them on multiple datasets and show that these explanations are robust to the attacks that fool SHAP and LIME.

Axiomatic Aggregations of Abductive Explanations

The recent large-scale pre-trained models like CLIP have aroused great concern in vision-language tasks. However, when required to match image-text data collected in a streaming manner, namely Continual Vision-Language Retrieval (CVRL), their performances are still limited due to the catastrophic forgetting of the learned old knowledge. To handle this issue, advanced methods are proposed to distill the affinity knowledge between images and texts from the old model to the new one for anti-forgetting. Unfortunately, existing approaches neglect the impact of incorrect affinity, which prevents the balance between the anti-forgetting of old knowledge and the acquisition of new knowledge. Therefore, we propose a novel framework called Dynamic Knowledge Rectification (DKR) that simultaneously achieves incorrect knowledge filtering and rectification. Specifically, we first filter the incorrect affinity knowledge calculated by the old model on the new data. Then, a knowledge rectification method is designed to rectify the incorrect affinities while preserving the correct ones. In particular, for the new data that can only be correctly retrieved by the new model, we rectify them with the corresponding new affinity to protect them from negative transfer. Additionally, for those that can not be retrieved by either the old or the new model, we introduce paired ground-truth labels to promote the acquisition of both old and new knowledge. Extensive experiments on several benchmark datasets demonstrate the effectiveness of our DKR and its superiority against state-of-the-art methods.

Continual Vision-Language Retrieval via Dynamic Knowledge Rectification

Large Language Models (LLMs) have demonstrated impressive performance in natural language processing tasks by leveraging chain of thought (CoT) that enables step-by-step thinking. Extending LLMs with multimodal capabilities is the recent interest, but incurs computational cost and requires substantial hardware resources. To address these challenges, we propose KAM-CoT a framework that integrates CoT reasoning, Knowledge Graphs (KGs), and multiple modalities for a comprehensive understanding of multimodal tasks. KAM-CoT adopts a two-stage training process with KG grounding to generate effective rationales and answers. By incorporating external knowledge from KGs during reasoning, the model gains a deeper contextual understanding reducing hallucinations and enhancing the quality of answers. This knowledge-augmented CoT reasoning empowers the model to handle questions requiring external context, providing more informed answers. Experimental findings show KAM-CoT outperforms the state-of-the-art methods. On the ScienceQA dataset, we achieve an average accuracy of 93.87%, surpassing GPT-3.5 (75.17%) by 18% and GPT-4 (83.99%) by 10%. Remarkably, KAM-CoT achieves these results with only 280M trainable parameters at a time, demonstrating its cost-efficiency and effectiveness.

KAM-CoT: Knowledge Augmented Multimodal Chain-of-Thoughts Reasoning

Most planners are based on grounding, that is, generating all instances of a parameterized action during a preprocessing phase.
For some problems the number of ground actions is too high, causing a performance bottleneck.
Building upon an existing approach, we present an enhanced method to split action schemas automatically during the grounding phase, to reduce the number of ground actions.
First, we propose to exploit the structural knowledge of the problems to have a more informative dependency graph.
Then, we suggest a better objective function to define and choose the best split.
Finally, we present a more effective search to find it.
We experimentally measure the impact of each of these improvements, and show that our approach significantly outperforms the state of the art.

Optimizing the Optimization of Planning Domains by Automatic Action Schema Splitting

We study online learning and equilibrium computation in games with polyhedral decision sets, a property shared by normal-form games (NFGs) and extensive-form games (EFGs), when the learning agent is restricted to utilizing a best-response oracle. We show how to achieve constant regret in zero-sum games and $O(T^{1/4})$ regret in general-sum games while using only $O(\log t)$ best-response queries at a given iteration $t$, thus improving over the best prior result, which required $O(T)$ queries per iteration. Moreover, our framework yields the first last-iterate convergence guarantees for self-play with best-response oracles in zero-sum games. This convergence occurs at a linear rate, though with a condition-number dependence. We go on to show a $O(1/\sqrt{T})$ best-iterate convergence rate without such a dependence. Our results build on linear-rate convergence results for variants of the Frank-Wolfe (FW) algorithm for strongly convex and smooth minimization problems over polyhedral domains. These FW results depend on a condition number of the polytope, known as facial distance. In order to enable application to settings such as EFGs, we show two broad new results: 1) the facial distance for polytopes of the form $\{\boldsymbol{x} \in \mathbb{R}^n_{\geq 0} \mid \mathbf{A}\boldsymbol{x} = \boldsymbol{b}\}$ is at least $\gamma / \sqrt{k}$ where $\gamma$ is the minimum value of a nonzero coordinate of a vertex in the polytope and $k\leq n$ is the number of tight inequality constraints in the optimal face, and 2) the facial distance for polytopes of the form $\mathbf{A}\boldsymbol{x} = \boldsymbol{b}, \mathbf{C} \boldsymbol{x} \leq \boldsymbol{d}, \boldsymbol{x} \geq \mathbf{0}$ where $\boldsymbol{x} \in \mathbb{R}^n$, $\mathbf{C} \geq \mathbf{0}$ is a nonzero integral matrix, and $\boldsymbol{d} \geq \boldsymbol{0}$, is at least $1/(\|\mathbf{C}\|_\infty \sqrt{n})$. This yields the first such results for several problems, such as sequence-form polytopes, flow polytopes, and matching polytopes.

Efficient Learning in Polyhedral Games via Best-Response Oracles

Active learning (AL) aims to improve model performance within a fixed labeling budget by choosing the most informative data points to label. Existing AL focuses on the single-domain setting, where all data come from the same domain (e.g., the same dataset). However, many real-world tasks often involve multiple domains. For example, in visual recognition, it is often desirable to train an image classifier that works across different environments (e.g., different backgrounds), where images from each environment constitute one domain. Such a multi-domain AL setting is challenging for prior methods because they (1) ignore the similarity among different domains when assigning labeling budget and (2) fail to handle distribution shift of data across different domains. In this paper, we propose the first general method, dubbed composite active learning (CAL), for multi-domain AL. Our approach explicitly considers the domain-level and instance-level information in the problem; CAL first assigns domain-level budgets according to domain-level importance, which is estimated by optimizing an upper error bound that we develop; with the domain-level budgets, CAL then leverages a certain instance-level query strategy to select samples to label from each domain. Our theoretical analysis shows that our method achieves a better error bound compared to current AL methods. Our empirical results demonstrate that our approach significantly outperforms the state-of-the-art AL methods on both synthetic and real-world multi-domain datasets.

Composite Active Learning: Towards Multi-Domain Active Learning with Theoretical Guarantees | VIDEO

Data augmentation plays a crucial role in improving the data efficiency of reinforcement learning (RL). However, the generation of high-quality augmented data remains a significant challenge. To overcome this, we introduce ACAMDA (Adversarial Causal Modeling for Data Augmentation), a novel framework that integrates two causality-based tasks: causal structure recovery and counterfactual estimation. The unique aspect of ACAMDA lies in its ability to recover temporal causal relationships from limited non-expert datasets. The identification of the sequential cause-and-effect allows the creation of realistic yet unobserved scenarios. We utilize this characteristic to generate guided counterfactual datasets, which, in turn, substantially reduces the need for extensive data collection. By simulating various state-action pairs under hypothetical actions, ACAMDA enriches the training dataset for diverse and heterogeneous conditions. Our experimental evaluation shows that ACAMDA outperforms existing methods, particularly when applied to novel and unseen domains.

ACAMDA: Improving Data Efficiency in Reinforcement Learning through Guided Counterfactual Data Augmentation | VIDEO

Recent years have witnessed an increasing interest in training machines with reasoning ability, which deeply relies on accurately and clearly presented clue forms. The clues are usually modeled as entity-aware knowledge in existing studies. However, those entity-aware clues are primarily focused on commonsense, making them insufficient for tasks that require knowledge of temporary facts or events, particularly in logical reasoning for reading comprehension. To address this challenge, we are motivated to cover both commonsense and temporary knowledge clues hierarchically. Specifically, we propose a general formalism of knowledge units by extracting backbone constituents of the sentence, such as the subject-verb-object formed ``facts''. We then construct a supergraph on top of the fact units, allowing for the benefit of sentence-level (relations among fact groups) and entity-level interactions (concepts or actions inside a fact). Experimental results on logical reasoning benchmarks and dialogue modeling datasets show that our approach improves the baselines substantially, and it is general across backbone models.

Fact-Driven Logical Reasoning for Machine Reading Comprehension

Sequential recommendation (SR) models based on Transformers have achieved remarkable successes. The self-attention mechanism of Transformers for computer vision and natural language processing suffers from the oversmoothing problem, i.e., hidden representations becoming similar to tokens. In the SR domain, we, for the first time, show that the same problem occurs. We present pioneering investigations that reveal the low-pass filtering nature of self-attention in the SR, which causes oversmoothing. To this end, we propose a novel method called Beyond Self-Attention for Sequential Recommendation (BSARec), which leverages the Fourier transform to i) inject an inductive bias by considering fine-grained sequential patterns and ii) integrate low and high-frequency information to mitigate oversmoothing. Our discovery shows significant advancements in the SR domain and is expected to bridge the gap for existing Transformer-based SR models. We test our proposed approach through extensive experiments on 6 benchmark datasets. The experimental results demonstrate that our model outperforms 7 baseline methods in terms of recommendation performance. Our code is available at https://github.com/yehjin-shin/BSARec.

Uncertainty-Aware Yield Prediction with Multimodal Molecular Features

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Communication Efficient Distributed Newton Method over Unreliable Networks

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Uncertainty-Aware Yield Prediction with Multimodal Molecular Features

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Communication Efficient Distributed Newton Method over Unreliable Networks

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