Morteza Ziyadi

Rui Gao, Youngseung Jeon, Swastik Roy et al.

Large language models (LLMs) show promise for molecular optimization, but aligning them with selective and competing drug-design constraints remains challenging. We propose C-Moral, a reinforcement learning post-training framework for controllable multi-objective molecular optimization. C-Moral combines group-based relative optimization, property score alignment for heterogeneous objectives, and continuous non-linear reward aggregation to improve stability across competing properties. Experiments on the C-MuMOInstruct benchmark show that C-Moral consistently outperforms state-of-the-art models across both in-domain and out-of-domain settings, achieving the best Success Optimized Rate (SOR) of 48.9% on IND tasks and 39.5% on OOD tasks, while largely preserving scaffold similarity. These results suggest that RL post-training is an effective way to align molecular language models with continuous molecular design objectives. Our code and models are publicly available at https://github.com/Rwigie/C-MORAL.

Qian Liu, Bei Chen, Jiaqi Guo et al.

Recent progress in language model pre-training has achieved a great success via leveraging large-scale unstructured textual data. However, it is still a challenge to apply pre-training on structured tabular data due to the absence of large-scale high-quality tabular data. In this paper, we propose TAPEX to show that table pre-training can be achieved by learning a neural SQL executor over a synthetic corpus, which is obtained by automatically synthesizing executable SQL queries and their execution outputs. TAPEX addresses the data scarcity challenge via guiding the language model to mimic a SQL executor on the diverse, large-scale and high-quality synthetic corpus. We evaluate TAPEX on four benchmark datasets. Experimental results demonstrate that TAPEX outperforms previous table pre-training approaches by a large margin and achieves new state-of-the-art results on all of them. This includes the improvements on the weakly-supervised WikiSQL denotation accuracy to 89.5% (+2.3%), the WikiTableQuestions denotation accuracy to 57.5% (+4.8%), the SQA denotation accuracy to 74.5% (+3.5%), and the TabFact accuracy to 84.2% (+3.2%). To our knowledge, this is the first work to exploit table pre-training via synthetic executable programs and to achieve new state-of-the-art results on various downstream tasks. Our code can be found at https://github.com/microsoft/Table-Pretraining.

Youngseung Jeon, Ziwen Li, Thomas Li et al.

Retrieving the biological impacts of protein-protein interactions (PPIs) is essential for target identification (Target ID) in drug development. Given the vast number of proteins involved, this process remains time-consuming and challenging. Large Language Models (LLMs) and Retrieval-Augmented Generation (RAG) frameworks have supported Target ID; however, no benchmark currently exists for identifying the biological impacts of PPIs. To bridge this gap, we introduce the RAG Benchmark for PPIs (RAGPPI), a factual question-answer benchmark of 4,420 question-answer pairs that focus on the potential biological impacts of PPIs. Through interviews with experts, we identified criteria for a benchmark dataset, such as a type of QA and source. We built a gold-standard dataset (500 QA pairs) through expert-driven data annotation. We developed an ensemble auto-evaluation LLM that reflected expert labeling characteristics, which facilitates the construction of a silver-standard dataset (3,720 QA pairs). We are committed to maintaining RAGPPI as a resource to support the research community in advancing RAG systems for drug discovery QA solutions.

Morteza Ziyadi, Yuting Sun, Abhishek Goswami et al.

We present a novel approach to named entity recognition (NER) in the presence of scarce data that we call example-based NER. Our train-free few-shot learning approach takes inspiration from question-answering to identify entity spans in a new and unseen domain. In comparison with the current state-of-the-art, the proposed method performs significantly better, especially when using a low number of support examples.

Muhammad Raza Khan, Morteza Ziyadi, Mohamed AbdelHady

Conversational agents such as Cortana, Alexa and Siri are continuously working on increasing their capabilities by adding new domains. The support of a new domain includes the design and development of a number of NLU components for domain classification, intents classification and slots tagging (including named entity recognition). Each component only performs well when trained on a large amount of labeled data. Second, these components are deployed on limited-memory devices which requires some model compression. Third, for some domains such as the health domain, it is hard to find a single training data set that covers all the required slot types. To overcome these mentioned problems, we present a multi-task transformer-based neural architecture for slot tagging. We consider the training of a slot tagger using multiple data sets covering different slot types as a multi-task learning problem. The experimental results on the biomedical domain have shown that the proposed approach outperforms the previous state-of-the-art systems for slot tagging on the different benchmark biomedical datasets in terms of (time and memory) efficiency and effectiveness. The output slot tagger can be used by the conversational agent to better identify entities in the input utterances.