Many-Shot In-Context Learning for Molecular Inverse Design

Large Language Models (LLMs) have demonstrated great performance in few-shot In-Context Learning (ICL) for a variety of generative and discriminative chemical design tasks. The newly expanded context windows of LLMs can further improve ICL capabilities for molecular inverse design and lead optimization. To take full advantage of these capabilities we developed a new semi-supervised learning method that overcomes the lack of experimental data available for many-shot ICL. Our approach involves iterative inclusion of LLM generated molecules with high predicted performance, along with experimental data. We further integrated our method in a multi-modal LLM which allows for the interactive modification of generated molecular structures using text instructions. As we show, the new method greatly improves upon existing ICL methods for molecular design while being accessible and easy to use for scientists.

ET tu, CLIP? Addressing Common Object Errors for Unseen Environments

We introduce a simple method that employs pre-trained CLIP encoders to enhance model generalization in the ALFRED task. In contrast to previous literature where CLIP replaces the visual encoder, we suggest using CLIP as an additional module through an auxiliary object detection objective. We validate our method on the recently proposed Episodic Transformer architecture and demonstrate that incorporating CLIP improves task performance on the unseen validation set. Additionally, our analysis results support that CLIP especially helps with leveraging object descriptions, detecting small objects, and interpreting rare words.

TLDR at SemEval-2024 Task 2: T5-generated clinical-Language summaries for DeBERTa Report Analysis

This paper introduces novel methodologies for the Natural Language Inference for Clinical Trials (NLI4CT) task. We present TLDR (T5-generated clinical-Language summaries for DeBERTa Report Analysis) which incorporates T5-model generated premise summaries for improved entailment and contradiction analysis in clinical NLI tasks. This approach overcomes the challenges posed by small context windows and lengthy premises, leading to a substantial improvement in Macro F1 scores: a 0.184 increase over truncated premises. Our comprehensive experimental evaluation, including detailed error analysis and ablations, confirms the superiority of TLDR in achieving consistency and faithfulness in predictions against semantically altered inputs.

Temporal Supervised Contrastive Learning for Modeling Patient Risk Progression

We consider the problem of predicting how the likelihood of an outcome of interest for a patient changes over time as we observe more of the patient data. To solve this problem, we propose a supervised contrastive learning framework that learns an embedding representation for each time step of a patient time series. Our framework learns the embedding space to have the following properties: (1) nearby points in the embedding space have similar predicted class probabilities, (2) adjacent time steps of the same time series map to nearby points in the embedding space, and (3) time steps with very different raw feature vectors map to far apart regions of the embedding space. To achieve property (3), we employ a nearest neighbor pairing mechanism in the raw feature space. This mechanism also serves as an alternative to data augmentation, a key ingredient of contrastive learning, which lacks a standard procedure that is adequately realistic for clinical tabular data, to our knowledge. We demonstrate that our approach outperforms state-of-the-art baselines in predicting mortality of septic patients (MIMIC-III dataset) and tracking progression of cognitive impairment (ADNI dataset). Our method also consistently recovers the correct synthetic dataset embedding structure across experiments, a feat not achieved by baselines. Our ablation experiments show the pivotal role of our nearest neighbor pairing.