Recurrent networks of spiking neurons (RSNNs) underlie the astounding computing and learning capabilities of the brain. But computing and learning capabilities of RSNN models have remained poor, at least in comparison with artificial neural networks (ANNs). We address two possible reasons for that. One is that RSNNs in the brain are not randomly connected or designed according to simple rules, and they do not start learning as a tabula rasa network. Rather, RSNNs in the brain were optimized for their tasks through evolution, development, and prior experience. Details of these optimization processes are largely unknown. But their functional contribution can be approximated through powerful optimization methods, such as backpropagation through time (BPTT). A second major mismatch between RSNNs in the brain and models is that the latter only show a small fraction of the dynamics of neurons and synapses in the brain. We include neurons in our RSNN model that reproduce one prominent dynamical process of biological neurons that takes place at the behaviourally relevant time scale of seconds: neuronal adaptation.

Recurrent networks of spiking neurons (RSNNs) underlie the astounding computing and learning capabilities of the brain. But computing and learning capabilities of RSNN models have remained poor, at least in comparison with artificial neural networks (ANNs). We address two possible reasons for that. One is that RSNNs in the brain are not randomly connected or designed according to simple rules, and they do not start learning as a tabula rasa network. Rather, RSNNs in the brain were optimized for their tasks through evolution, development, and prior experience. Details of these optimization processes are largely unknown. But their functional contribution can be approximated through powerful optimization methods, such as backpropagation through time (BPTT). A second major mismatch between RSNNs in the brain and models is that the latter only show a small fraction of the dynamics of neurons and synapses in the brain. We include neurons in our RSNN model that reproduce one prominent dynamical process of biological neurons that takes place at the behaviourally relevant time scale of seconds: neuronal adaptation.

The implicit solvent approach offers a computationally efficient framework to model solvation effects in molecular simulations. However, its accuracy often falls short compared to explicit solvent models, limiting its use in precise thermodynamic calculations. Recent advancements in machine learning (ML) present an opportunity to overcome these limitations by leveraging neural networks to develop more precise implicit solvent potentials for diverse applications. A major drawback of current ML-based methods is their reliance on force-matching alone, which can lead to energy predictions that differ by an arbitrary constant and are therefore unsuitable for absolute free energy comparisons. Here, we introduce a novel methodology with a graph neural network (GNN)-based implicit solvent model, dubbed Lambda Solvation Neural Network (LSNN). In addition to force-matching, this network was trained to match the derivatives of alchemical variables, ensuring that solvation free energies can be meaningfully compared across chemical species.. Trained on a dataset of approximately 300,000 small molecules, LSNN achieves free energy predictions with accuracy comparable to explicit-solvent alchemical simulations, while offering a computational speedup and establishing a foundational framework for future applications in drug discovery.

In this study, we focus on learning Hamiltonian systems, which involves predicting the coordinate (q) and momentum (p) variables generated by a symplectic mapping. Based on Chen & Tao (2021), the symplectic mapping is represented by a generating function. To extend the prediction time period, we develop a new learning scheme by splitting the time series (q_i, p_i) into several partitions. We then train a large-step neural network (LSNN) to approximate the generating function between the first partition (i.e. the initial condition) and each one of the remaining partitions. This partition approach makes our LSNN effectively suppress the accumulative error when predicting the system evolution. Then we train the LSNN to learn the motions of the 2:3 resonant Kuiper belt objects for a long time period of 25000 yr. The results show that there are two significant improvements over the neural network constructed in our previous work (Li et al. 2022): (1) the conservation of the Jacobi integral, and (2) the highly accurate predictions of the orbital evolution. Overall, we propose that the designed LSNN has the potential to considerably improve predictions of the long-term evolution of more general Hamiltonian systems.

Recurrent networks of spiking neurons (RSNNs) underlie the astounding computing and learning capabilities of the brain. But computing and learning capabilities of RSNN models have remained poor, at least in comparison with ANNs. We address two possible reasons for that. One is that RSNNs in the brain are not randomly connected or designed according to simple rules, and they do not start learning as a tabula rasa network. Rather, RSNNs in the brain were optimized for their tasks through evolution, development, and prior experience. Details of these optimization processes are largely unknown. But their functional contribution can be approximated through powerful optimization methods, such as backpropagation through time (BPTT). A second major mismatch between RSNNs in the brain and models is that the latter only show a small fraction of the dynamics of neurons and synapses in the brain. We include neurons in our RSNN model that reproduce one prominent dynamical process of biological neurons that takes place at the behaviourally relevant time scale of seconds: neuronal adaptation. We denote these networks as LSNNs because of their Long short-term memory. The inclusion of adapting neurons drastically increases the computing and learning capability of RSNNs if they are trained and configured by deep learning (BPTT combined with a rewiring algorithm that optimizes the network architecture). In fact, the computational performance of these RSNNs approaches for the first time that of LSTM networks. In addition RSNNs with adapting neurons can acquire abstract knowledge from prior learning in a Learning-to-Learn (L2L) scheme, and transfer that knowledge in order to learn new but related tasks from very few examples. We demonstrate this for supervised learning and reinforcement learning.

Recurrent networks of spiking neurons (RSNNs) underlie the astounding computing and learning capabilities of the brain. But computing and learning capabilities of RSNN models have remained poor, at least in comparison with ANNs. We address two possible reasons for that. One is that RSNNs in the brain are not randomly connected or designed according to simple rules, and they do not start learning as a tabula rasa network. Rather, RSNNs in the brain were optimized for their tasks through evolution, development, and prior experience. Details of these optimization processes are largely unknown. But their functional contribution can be approximated through powerful optimization methods, such as backpropagation through time (BPTT). A second major mismatch between RSNNs in the brain and models is that the latter only show a small fraction of the dynamics of neurons and synapses in the brain. We include neurons in our RSNN model that reproduce one prominent dynamical process of biological neurons that takes place at the behaviourally relevant time scale of seconds: neuronal adaptation. We denote these networks as LSNNs because of their Long short-term memory. The inclusion of adapting neurons drastically increases the computing and learning capability of RSNNs if they are trained and configured by deep learning (BPTT combined with a rewiring algorithm that optimizes the network architecture). In fact, the computational performance of these RSNNs approaches for the first time that of LSTM networks. In addition RSNNs with adapting neurons can acquire abstract knowledge from prior learning in a Learning-to-Learn (L2L) scheme, and transfer that knowledge in order to learn new but related tasks from very few examples. We demonstrate this for supervised learning and reinforcement learning.

Convolutional Neural Networks (CNN) and the locally connected layer are limited in capturing the importance and relations of different local receptive fields, which are often crucial for tasks such as face verification, visual question answering, and word sequence prediction. To tackle the issue, we propose a novel locally smoothed neural network (LSNN) in this paper. The main idea is to represent the weight matrix of the locally connected layer as the product of the kernel and the smoother, where the kernel is shared over different local receptive fields, and the smoother is for determining the importance and relations of different local receptive fields. Specifically, a multi-variate Gaussian function is utilized to generate the smoother, for modeling the location relations among different local receptive fields. Furthermore, the content information can also be leveraged by setting the mean and precision of the Gaussian function according to the content. Experiments on some variant of MNIST clearly show our advantages over CNN and locally connected layer.