Atia Hamidizadeh

Atia Hamidizadeh, Tony Shen, Martin Ester

Molecular Representation Learning is essential to solving many drug discovery and computational chemistry problems. It is a challenging problem due to the complex structure of molecules and the vast chemical space. Graph representations of molecules are more expressive than traditional representations, such as molecular fingerprints. Therefore, they can improve the performance of machine learning models. We propose SeMole, a method that augments the Junction Tree Variational Autoencoders, a state-of-the-art generative model for molecular graphs, with semi-supervised learning. SeMole aims to improve the accuracy of molecular property prediction when having limited labeled data by exploiting unlabeled data. We enforce that the model generates molecular graphs conditioned on target properties by incorporating the property into the latent representation. We propose an additional pre-training phase to improve the training process for our semi-supervised generative model. We perform an experimental evaluation on the ZINC dataset using three different molecular properties and demonstrate the benefits of semi-supervision.

Lingfeng Zhang, Yuecheng Liu, Zhanguang Zhang et al.

Recent advancements in Large Language Models (LLMs) and Vision-Language Models (VLMs) have made them powerful tools in embodied navigation, enabling agents to leverage commonsense and spatial reasoning for efficient exploration in unfamiliar environments. Existing LLM-based approaches convert global memory, such as semantic or topological maps, into language descriptions to guide navigation. While this improves efficiency and reduces redundant exploration, the loss of geometric information in language-based representations hinders spatial reasoning, especially in intricate environments. To address this, VLM-based approaches directly process ego-centric visual inputs to select optimal directions for exploration. However, relying solely on a first-person perspective makes navigation a partially observed decision-making problem, leading to suboptimal decisions in complex environments. In this paper, we present a novel vision-language model (VLM)-based navigation framework that addresses these challenges by adaptively retrieving task-relevant cues from a global memory module and integrating them with the agent's egocentric observations. By dynamically aligning global contextual information with local perception, our approach enhances spatial reasoning and decision-making in long-horizon tasks. Experimental results demonstrate that the proposed method surpasses previous state-of-the-art approaches in object navigation tasks, providing a more effective and scalable solution for embodied navigation.

Saurabh Bodhe, Zhanguang Zhang, Atia Hamidizadeh et al.

Pre-routing slack prediction remains a critical area of research in Electronic Design Automation (EDA). Despite numerous machine learning-based approaches targeting this task, there is still a lack of a truly end-to-end framework that engineers can use to obtain TNS/WNS metrics from raw circuit data at the placement stage. Existing works have demonstrated effectiveness in Arrival Time (AT) prediction but lack a mechanism for Required Arrival Time (RAT) prediction, which is essential for slack prediction and obtaining TNS/WNS metrics. In this work, we propose E2ESlack, an end-to-end graph-based framework for pre-routing slack prediction. The framework includes a TimingParser that supports DEF, SDF and LIB files for feature extraction and graph construction, an arrival time prediction model and a fast RAT estimation module. To the best of our knowledge, this is the first work capable of predicting path-level slacks at the pre-routing stage. We perform extensive experiments and demonstrate that our proposed RAT estimation method outperforms the SOTA ML-based prediction method and also pre-routing STA tool. Additionally, the proposed E2ESlack framework achieves TNS/WNS values comparable to post-routing STA results while saving up to 23x runtime.