相关论文: From Molecules to Materials: Pre-training Large Ge…

Geometric machine learning models such as graph neural networks have achieved remarkable success in recent years in chemical and materials science research for applications such as high-throughput virtual screening and atomistic…

We analyze the ability of pre-trained language models to transfer knowledge among datasets annotated with different type systems and to generalize beyond the domain and dataset they were trained on. We create a meta task, over multiple…

Pre-trained large language models demonstrate potential in extracting information from DNA sequences, yet adapting to a variety of tasks and data modalities remains a challenge. To address this, we propose DNAGPT, a generalized DNA…

Large language models have revolutionized artificial intelligence by enabling large, generalizable models trained through self-supervision. This paradigm has inspired the development of scientific foundation models (FMs). However, applying…

Accurate de novo molecular and materials design requires structure-property models that generalize beyond known regimes. Although pretrained atomistic models achieve strong in-distribution accuracy after fine-tuning, their reliability under…

We present an active learning framework for efficiently generating training data for machine-learned interatomic potentials (MLIPs). The method combines local entropy-driven molecular dynamics with global dataset-aware filtering: a…

The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…

Neural networks have been shown to frequently fail to learn critical safety and correctness properties purely from data, highlighting the need for training methods that directly integrate logical specifications. While adversarial training…

Prediction of molecular properties, including physico-chemical properties, is a challenging task in chemistry. Herein we present a new state-of-the-art multitask prediction method based on existing graph neural network models. We have used…

Machine learned interaction potentials (MLIPs) have become a critical component of large-scale, high-quality simulations for a range of chemical and biochemical systems. Yet, despite their in-distribution accuracy, molecular dynamics…

Current language models have demonstrated their capability to develop basic reasoning, but struggle in more complicated reasoning tasks that require a combination of atomic skills, such as math word problem requiring skills like arithmetic…

Language models achieve impressive performance on a variety of knowledge, language, and reasoning tasks due to the scale and diversity of pretraining data available. The standard training recipe is a two-stage paradigm: pretraining first on…

Crystal graph neural networks are widely applicable in modeling experimentally synthesized compounds and hypothetical materials with unknown synthesizability. In contrast, structure-agnostic predictive algorithms allow exploring previously…

Learning multiple tasks across heterogeneous domains is a challenging problem since the feature space may not be the same for different tasks. We assume the data in multiple tasks are generated from a latent common domain via sparse domain…

Recently, pre-trained foundation models have enabled significant advancements in multiple fields. In molecular machine learning, however, where datasets are often hand-curated, and hence typically small, the lack of datasets with labeled…

Pre-training and fine-tuning have achieved great success in the natural language process field. The standard paradigm of exploiting them includes two steps: first, pre-training a model, e.g. BERT, with a large scale unlabeled monolingual…

In biological tasks, data is rarely plentiful as it is generated from hard-to-gather measurements. Therefore, pre-training foundation models on large quantities of available data and then transfer to low-data downstream tasks is a promising…

Multi-modality pre-training paradigm that aligns protein sequences and biological descriptions has learned general protein representations and achieved promising performance in various downstream applications. However, these works were…

With access to large datasets, deep neural networks (DNN) have achieved human-level accuracy in image and speech recognition tasks. However, in chemistry, data is inherently small and fragmented. In this work, we develop an approach of…

Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already…