Neural Information Processing Systems http://nips.cc/

Transition states are a critical bottleneck in chemical transformations. Significant efforts have been made to develop algorithms that efficiently locate transition states on potential energy surfaces. However, the computational cost of ab-initio potential energy surface evaluation limits the size of chemical systems that can routinely studied. In this work, we develop and fine-tune a graph neural network potential energy function suitable for describing organic chemical reactions and use it to rapidly identify transition state guess structures. We successfully refine guess structures and locate a transition state in each test system considered and reduce the average number of ab-initio calculations by 47% though use of the graph neural network potential energy function. Our results show that modern machine learning models have reached levels of reliability whereby they can be used to accelerate routine computational chemistry tasks.

Effective communication in automated chat systems hinges on the ability to understand and respond to context. Traditional models often struggle with determining when additional context is necessary for generating appropriate responses. This paper introduces Context-Aware BERT (CA-BERT), a transformer-based model specifically fine-tuned to address this challenge. CA-BERT innovatively applies deep learning techniques to discern context necessity in multi-turn chat interactions, enhancing both the relevance and accuracy of responses. We describe the development of CA-BERT, which adapts the robust architecture of BERT with a novel training regimen focused on a specialized dataset of chat dialogues. The model is evaluated on its ability to classify context necessity, demonstrating superior performance over baseline BERT models in terms of accuracy and efficiency. Furthermore, CA-BERT's implementation showcases significant reductions in training time and resource usage, making it feasible for real-time applications. The results indicate that CA-BERT can effectively enhance the functionality of chatbots by providing a nuanced understanding of context, thereby improving user experience and interaction quality in automated systems. This study not only advances the field of NLP in chat applications but also provides a framework for future research into context-sensitive AI developments.

Implicit graph neural networks have gained popularity in recent years as they capture long-range dependencies while improving predictive performance in static graphs. Despite the tussle between performance degradation due to the oversmoothing of learned embeddings and long-range dependency being more pronounced in dynamic graphs, as features are aggregated both across neighborhood and time, no prior work has proposed an implicit graph neural model in a dynamic setting. In this paper, we present Implicit Dynamic Graph Neural Network (IDGNN) a novel implicit neural network for dynamic graphs which is the first of its kind. A key characteristic of IDGNN is that it demonstrably is well-posed, i.e., it is theoretically guaranteed to have a fixed-point representation. We then demonstrate that the standard iterative algorithm often used to train implicit models is computationally expensive in our dynamic setting as it involves computing gradients, which themselves have to be estimated in an iterative manner. To overcome this, we pose an equivalent bilevel optimization problem and propose an efficient single-loop training algorithm that avoids iterative computation by maintaining moving averages of key components of the gradients. We conduct extensive experiments on real-world datasets on both classification and regression tasks to demonstrate the superiority of our approach over the state-of-the-art baselines. We also demonstrate that our bi-level optimization framework maintains the performance of the expensive iterative algorithm while obtaining up to \textbf{1600x} speed-up.

This study explores the efficacy of a Transformer model for 120-hour streamflow prediction across 125 diverse locations in Iowa, US. Utilizing data from the preceding 72 hours, including precipitation, evapotranspiration, and discharge values, we developed a generalized model to predict future streamflow. Our approach contrasts with traditional methods that typically rely on location-specific models. We benchmarked the Transformer model's performance against three deep learning models (LSTM, GRU, and Seq2Seq) and the Persistence approach, employing Nash-Sutcliffe Efficiency (NSE), Kling-Gupta Efficiency (KGE), Pearson's r, and Normalized Root Mean Square Error (NRMSE) as metrics. The study reveals the Transformer model's superior performance, maintaining higher median NSE and KGE scores and exhibiting the lowest NRMSE values. This indicates its capability to accurately simulate and predict streamflow, adapting effectively to varying hydrological conditions and geographical variances. Our findings underscore the Transformer model's potential as an advanced tool in hydrological modeling, offering significant improvements over traditional and contemporary approaches.

In recent years, graph neural networks (GNNs) have become increasingly popular for solving NP-hard combinatorial optimization (CO) problems, such as maximum cut and maximum independent set. The core idea behind these methods is to represent a CO problem as a graph and then use GNNs to learn the node/graph embedding with combinatorial information. Although these methods have achieved promising results, given a specific CO problem, the design of GNN architectures still requires heavy manual work with domain knowledge. Existing automated GNNs are mostly focused on traditional graph learning problems, which is inapplicable to solving NP-hard CO problems. To this end, we present a new class of \textbf{AUTO}mated \textbf{G}NNs for solving \textbf{NP}-hard problems, namely \textbf{AutoGNP}. We represent CO problems by GNNs and focus on two specific problems, i.e., mixed integer linear programming and quadratic unconstrained binary optimization. The idea of AutoGNP is to use graph neural architecture search algorithms to automatically find the best GNNs for a given NP-hard combinatorial optimization problem. Compared with existing graph neural architecture search algorithms, AutoGNP utilizes two-hop operators in the architecture search space. Moreover, AutoGNP utilizes simulated annealing and a strict early stopping policy to avoid local optimal solutions. Empirical results on benchmark combinatorial problems demonstrate the superiority of our proposed model.

We propose a new asymptotic equipartition property for the perplexity of a large piece of text generated by a language model and present theoretical arguments for this property. Perplexity, defined as a inverse likelihood function, is widely used as a performance metric for training language models. Our main result states that the logarithmic perplexity of any large text produced by a language model must asymptotically converge to the average entropy of its token distributions. This means that language models are constrained to only produce outputs from a ``typical set", which we show, is a vanishingly small subset of all possible grammatically correct outputs. We present preliminary experimental results from an open-source language model to support our theoretical claims. This work has possible practical applications for understanding and improving ``AI detection" tools and theoretical implications for the uniqueness, predictability and creative potential of generative models.

Open-set Semi-supervised Learning (OSSL) holds a realistic setting that unlabeled data may come from classes unseen in the labeled set, i.e., out-of-distribution (OOD) data, which could cause performance degradation in conventional SSL models. To handle this issue, except for the traditional in-distribution (ID) classifier, some existing OSSL approaches employ an extra OOD detection module to avoid the potential negative impact of the OOD data. Nevertheless, these approaches typically employ the entire set of open-set data during their training process, which may contain data unfriendly to the OSSL task that can negatively influence the model performance. This inspires us to develop a robust open-set data selection strategy for OSSL. Through a theoretical understanding from the perspective of learning theory, we propose Wise Open-set Semi-supervised Learning (WiseOpen), a generic OSSL framework that selectively leverages the open-set data for training the model. By applying a gradient-variance-based selection mechanism, WiseOpen exploits a friendly subset instead of the whole open-set dataset to enhance the model's capability of ID classification. Moreover, to reduce the computational expense, we also propose two practical variants of WiseOpen by adopting low-frequency update and loss-based selection respectively. Extensive experiments demonstrate the effectiveness of WiseOpen in comparison with the state-of-the-art.

We propose a very simple yet effective algorithm that consists of two simple steps: the first step is to complete the sub-matrix corresponding to the labeled examples and the second step is to reconstruct the label matrix from the completed sub-matrix and the provided similarity matrix. Our analysis exhibits that under several mild preconditions we can recover the label matrix with a small error, if the top eigen-space that corresponds to the largest eigenvalues of the similarity matrix covers well the column space of label matrix and is subject to a low coherence, and the number of observed pairwise labels is sufficiently enough. We demonstrate the effectiveness of the proposed algorithm by several experiments.

In recent years, operator learning, particularly the DeepONet, has received much attention for efficiently learning complex mappings between input and output functions across diverse fields. However, in practical scenarios with limited and noisy data, accessing the uncertainty in DeepONet predictions becomes essential, especially in mission-critical or safety-critical applications. Existing methods, either computationally intensive or yielding unsatisfactory uncertainty quantification, leave room for developing efficient and informative uncertainty quantification (UQ) techniques tailored for DeepONets. In this work, we proposed a novel inference approach for efficient UQ for operator learning by harnessing the power of the Ensemble Kalman Inversion (EKI) approach. EKI, known for its derivative-free, noise-robust, and highly parallelizable feature, has demonstrated its advantages for UQ for physics-informed neural networks [28]. Our innovative application of EKI enables us to efficiently train ensembles of DeepONets while obtaining informative uncertainty estimates for the output of interest. We deploy a mini-batch variant of EKI to accommodate larger datasets, mitigating the computational demand due to large datasets during the training stage. Furthermore, we introduce a heuristic method to estimate the artificial dynamics covariance, thereby improving our uncertainty estimates. Finally, we demonstrate the effectiveness and versatility of our proposed methodology across various benchmark problems, showcasing its potential to address the pressing challenges of uncertainty quantification in DeepONets, especially for practical applications with limited and noisy data.