Language Models (LMs) have demonstrated impressive molecule understanding ability on various 1D text-related tasks. However, they inherently lack 2D graph perception — a critical ability of human professionals in comprehending molecules' topological structures. To bridge this gap, we propose MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter. MolCA enables an LM (i.e., Galactica) to understand both text- and graph-based molecular contents via the cross-modal projector. Specifically, the cross-modal projector is implemented as a Q-Former to connect a graph encoder's representation space and an LM's text space. Further, MolCA employs a uni-modal adapter (i.e., LoRA) for the LM's efficient adaptation to downstream tasks. Unlike previous studies that couple an LM with a graph encoder via cross-modal contrastive learning, MolCA retains the LM's ability of open-ended text generation and augments it with 2D graph information. To showcase its effectiveness, we extensively benchmark MolCA on tasks of molecule captioning, IUPAC name prediction, and molecule-text retrieval, on which MolCA significantly outperforms the baselines.

MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter

Existing global convergence guarantees of (stochastic) gradient descent do not apply to practical deep networks in the practical regime of deep learning beyond the neural tangent kernel (NTK) regime. This paper proposes an algorithm, which is ensured to have global convergence guarantees in the practical regime beyond the NTK regime, under a verifiable condition called the expressivity condition. The expressivity condition is defined to be both data-dependent and architecture-dependent, which is the key property that makes our results applicable for practical settings beyond the NTK regime. On the one hand, the expressivity condition is theoretically proven to hold data-independently for fully-connected deep neural networks with narrow hidden layers and a single wide layer. On the other hand, the expressivity condition is numerically shown to hold data-dependently for deep (convolutional) ResNet with batch normalization with various standard image datasets. We also show that the the proposed algorithm has generalization performances comparable with those of the heuristic algorithm, with the same hyper-parameters and total number of iterations. Therefore, the proposed algorithm can be viewed as a step towards providing theoretical guarantees for deep learning in the practical regime.

A Recipe for Global Convergence Guarantee in Deep Neural Networks

We present GraphMix, a regularization method for Graph Neural Network based semi-supervised object classification, whereby we propose to train a fully-connected network jointly with the graph neural network via parameter sharing and interpolation-based regularization. Further, we provide a theoretical analysis of how GraphMix improves the generalization bounds of the underlying graph neural network, without making any assumptions about the "aggregation" layer or the depth of the graph neural networks. We experimentally validate this analysis by applying GraphMix to various architectures such as Graph Convolutional Networks, Graph Attention Networks and Graph-U-Net. Despite its simplicity, we demonstrate that GraphMix can consistently improve or closely match state-of-the-art performance using even simpler architectures such as Graph Convolutional Networks, across three established graph benchmarks:  Cora, Citeseer and Pubmed citation network datasets, as well as three newly proposed datasets: Cora-Full, Co-author-CS and Co-author-Physics.

GraphMix: Improved Training of GNNs for Semi-Supervised Learning

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**Welcome to EMNLP 2023!**

On behalf of the EMNLP 2023 Organizing Committee, I extend a warm and heartfelt welcome to all of you to the 2023 Conference on Empirical Methods in Natural Language Processing (EMNLP). It is with immense pleasure and excitement that we gather here in Singapore, a vibrant hub of innovation and technological advancement.

The conference program is packed with insightful presentations, thought-provoking workshops, and engaging networking opportunities. In addition to the technical sessions, we have also planned several social events that will provide you with the opportunity to connect with your colleagues.

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Yuji Matsumoto (RIKEN AIP) 
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EMNLP 2023

EMNLP 2023 took place in Singapore from Dec 6th to Dec 10th, 2023.

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technical paper

The purpose of the AAAI conference is to promote research in artificial intelligence (AI) and scientific exchange among AI researchers, practitioners, scientists, and engineers in affiliated disciplines. 

Kenji Kawaguchi

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Presentations

MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter

A Recipe for Global Convergence Guarantee in Deep Neural Networks

GraphMix: Improved Training of GNNs for Semi-Supervised Learning

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