10 accepted papers
In-context learning lets large models adapt to new tasks from a few demonstrations, but it has shown limited success in molecular design, where labeled data are scarce and properties span millions of biological assays and material measurements. We introduce demonstration-conditioned diffusion models…
Protein structure is central to biological function, and enabling multimodal protein models requires joint reasoning over sequence, structure, and function. A key barrier is the lack of principled protein structure tokenizers (PSTs): existing approaches fix token size or rely on continuous vector co…
Directed acyclic graphs (DAGs) are a class of graphs commonly used in practice, with examples that include electronic circuits, Bayesian networks, and neural architectures. While many effective encoders exist for DAGs, it remains challenging to decode them in a principled manner, because the nodes o…
Discharge communication is a critical yet underexplored component of patient care, where the goal shifts from diagnosis to education. While recent large language model (LLM) benchmarks emphasize in-visit diagnostic reasoning, they fail to evaluate models’ ability to support patients after the visit.
Recent data-efficient molecular generation approaches exploit graph grammars to introduce interpretability into the generative models. However, grammar learning therein relies on expert annotation or unreliable heuristics for algorithmic inference. We propose Foundation Molecular Grammar (FMG), whic…
While large language models (LLMs) have integrated images, adapting them to graphs remains challenging, limiting their applications in materials and drug design. This difficulty stems from the need for coherent autoregressive generation across texts and graphs. To address this, we introduce Llamole,…
Accurate prediction of continuous properties is essential to many scientific and engineering tasks. Although deep-learning regressors excel with abundant labels, their accuracy deteriorates in data-scarce regimes. We introduce RankRefine, a model-agnostic, plug-and-play post-hoc refinement technique…
Designing synthetically accessible molecules and recommending analogs to unsynthesizable molecules are important problems for accelerating molecular discovery. We reconceptualize both problems using ideas from program synthesis. Drawing inspiration from syntax-guided synthesis approaches, we decoupl…
Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate technology. These applications often rely on more complex molecular structures with fewer examples that are carefully des…
Task-oriented dialogue research has mainly focused on a few popular languages like English and Chinese, due to the high dataset creation cost for a new language. To reduce the cost, we apply manual editing to automatically translated data. We create a new multilingual benchmark, X-RiSAWOZ, by transl…