相关论文: Generating $\pi$-Functional Molecules Using STGG+ …

We report a novel, computationally efficient approach for solving hard nonlinear problems of reinforcement learning (RL). Here we combine umbrella sampling, from computational physics/chemistry, with optimal control methods. The approach is…

Generative tasks about molecules, including but not limited to molecule generation, are crucial for drug discovery and material design, and have consistently attracted significant attention. In recent years, diffusion models have emerged as…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Active learning (AL) is a machine learning algorithm that can achieve greater accuracy with fewer labeled training instances, for having the ability to ask oracles to label the most valuable unlabeled data chosen iteratively and…

The discovery and design of new materials are paramount in the development of green technologies. High entropy oxides represent one such group that has only been tentatively explored, mainly due to the inherent problem of navigating vast…

A major challenge in materials design is how to efficiently search the vast chemical design space to find the materials with desired properties. One effective strategy is to develop sampling algorithms that can exploit both explicit…

Spiking neuron networks have been used successfully to solve simple reinforcement learning tasks with continuous action set applying learning rules based on spike-timing-dependent plasticity (STDP). However, most of these models cannot be…

Generative models in molecular design tend to be richly parameterized, data-hungry neural models, as they must create complex structured objects as outputs. Estimating such models from data may be challenging due to the lack of sufficient…

Deep Gaussian processes (DGPs) are increasingly popular as predictive models in machine learning (ML) for their non-stationary flexibility and ability to cope with abrupt regime changes in training data. Here we explore DGPs as surrogates…

Spike-timing dependent plasticity (STDP) which observed in the brain has proven to be important in biological learning. On the other hand, artificial neural networks use a different way to learn, such as Back-Propagation or Contrastive…

In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neural networks can be trained as generative models for…

We study off-dynamics Reinforcement Learning (RL), where the policy is trained on a source domain and deployed to a distinct target domain. We aim to solve this problem via online distributionally robust Markov decision processes (DRMDPs),…

Recently deep learning has been successfully applied to unsupervised active learning. However, current method attempts to learn a nonlinear transformation via an auto-encoder while ignoring the sample relation, leaving huge room to design…

The size and complexity of software applications is increasing at an accelerating pace. Source code repositories (along with their dependencies) require vast amounts of labor to keep them tested, maintained, and up to date. As the…

Active learning (AL) has been widely applied in chemistry and materials science. In this work we propose a quantum active learning (QAL) method for automatic structural determination of doped nanoparticles, where quantum machine learning…

Retrieval-Augmented Generation (RAG) integrates non-parametric knowledge into Large Language Models (LLMs), typically from unstructured texts and structured graphs. While recent progress has advanced text-based RAG to multi-turn reasoning…

Reinforcement learning presents an attractive paradigm to reason about several distinct aspects of sequential decision making, such as specifying complex goals, planning future observations and actions, and critiquing their utilities.…

Developing new molecular compounds is crucial to address pressing challenges, from health to environmental sustainability. However, exploring the molecular space to discover new molecules is difficult due to the vastness of the space. Here…

Since its foundations, more than one hundred years ago, the field of structural biology has strived to understand and analyze the properties of molecules and their interactions by studying the structure that they take in 3D space. However,…

We introduce BatchGFN -- a novel approach for pool-based active learning that uses generative flow networks to sample sets of data points proportional to a batch reward. With an appropriate reward function to quantify the utility of…